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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
Names and Synonyms:
Nocodazole
Carbamic acid, N-[6-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]-, methyl ester
2-Benzimidazolecarbamic acid, 5-(2-thenoyl)-, methyl ester
Carbamic acid, [5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]-, methyl ester
NSC 238159
R 17934
Oncodazole
N-[5-(2-Thenoyl)-2-benzimidazolyl]carbamic acid methyl ester
Nocodazole
Methyl[5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]carbamate
[6-(Thiophene-2-carbonyl)-1H-benzoimidazol-2-yl]-carbamic acid methyl ester
[5-(Thiophene-2-carbonyl)-1H-benzoimidazol-2-yl]-carbamic acid methyl ester
Identifiers:
SMILES:
COC(O)=Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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5
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.33 g/mol | CAS Common Chemistry |
| 301.327 g/mol | RDKit | |
| 301.05211221200005 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 |
| LogP | 3.047300000000001 | RDKit |
| Molar Refractivity | 80.57800000000003 | RDKit |
