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Molecule
2-(1H-Indol-3-Ylcarbonyl)-4-Thiazolecarboxylic Acid Methyl Ester
CAS: 448906-42-1 · C14H10N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 448906-42-1
- Molecular Formula
- C14H10N2O3S
- Molecular Mass
- 286.31 g/mol
Identifiers
CAS Registry Number
448906-42-1
SMILES
COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1
InChI Key
KDDXOGDIPZSCTM-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N2O3S/c1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h2-7,15H,1H3
Names and Synonyms
- 2-(1H-Indol-3-Ylcarbonyl)-4-Thiazolecarboxylic Acid Methyl Ester Systematic Name
- 4-Thiazolecarboxylic acid, 2-(1H-indol-3-ylcarbonyl)-, methyl ester Synonym
- 2-(1′H-Indole-3′-carbonyl)thiazole-4-carboxylic acid methyl ester Synonym
- 2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester Synonym
- ARI-001 Synonym
- ITE Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.31 g/mol | CAS Common Chemistry |
| 286.312 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1N=C(SC1)C(=O)C2=CNC=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10N2O3S/c1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h2-7,15H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KDDXOGDIPZSCTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 72.05000000000001 Ų | RDKit |
| 72.05 Ų | RDKit | |
| 67.73 Ų | chempirical lib | |
| LogP | 2.6420000000000003 | RDKit |
| 2.642 | RDKit | |
| Molar Refractivity | 75.18470000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| Exact Mass | 286.04121318 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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 = 286.31 g/mol. Edit any field — others recompute live.
