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Molecule
Nocodazole
CAS: 31430-18-9 · C14H11N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31430-18-9
- Molecular Formula
- C14H11N3O3S
- Molecular Mass
- 301.33 g/mol
Identifiers
CAS Registry Number
31430-18-9
SMILES
COC(O)=Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1
InChI Key
KYRVNWMVYQXFEU-UHFFFAOYSA-N
InChI
InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)
Names and Synonyms
- Nocodazole Synonym
- Carbamic acid, N-[6-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]-, methyl ester Synonym
- 2-Benzimidazolecarbamic acid, 5-(2-thenoyl)-, methyl ester Synonym
- Carbamic acid, [5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]-, methyl ester Synonym
- NSC 238159 Synonym
- R 17934 Synonym
- Oncodazole Synonym
- N-[5-(2-Thenoyl)-2-benzimidazolyl]carbamic acid methyl ester Synonym
- Nocodazole Synonym
- Methyl[5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]carbamate Synonym
- [6-(Thiophene-2-carbonyl)-1H-benzoimidazol-2-yl]-carbamic acid methyl ester Synonym
- [5-(Thiophene-2-carbonyl)-1H-benzoimidazol-2-yl]-carbamic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.33 g/mol | CAS Common Chemistry |
| 301.327 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nocodazole | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)NC1=NC=2C=CC(=CC2N1)C(=O)C=3SC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=KYRVNWMVYQXFEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nocodazole | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 87.57 Ų | RDKit |
| 83.28 Ų | chempirical lib | |
| LogP | 3.047300000000001 | RDKit |
| 3.0473 | RDKit | |
| Molar Refractivity | 80.57800000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| Exact Mass | 301.05211221200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 301.33 g/mol. Edit any field — others recompute live.
