2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;methyl 2-amino-3-sulfanylpropanoate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate;hydrochloride
C51H41ClN10O9S6 — CID 158295055
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;methyl 2-amino-3-sulfanylpropanoate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate;hydrochloride
SMILESCOC(=O)C(N)CS.COC(=O)C1CSC(c2csc(C(=O)c3c[nH]c4ccccc34)n2)=N1.COC(=O)c1csc(-c2csc(C(=O)c3c[nH]c4ccccc34)n2)n1.Cl.N#Cc1csc(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C17H13N3O3S2.C17H11N3O3S2.C13H7N3OS.C4H9NO2S.ClH/c2*1-23-17(22)13-8-24-15(20-13)12-7-25-16(19-12)14(21)10-6-18-11-5-3-2-4-9(10)11;14-5-8-7-18-13(16-8)12(17)10-6-15-11-4-2-1-3-9(10)11;1-7-4(6)3(5)2-8;/h2-7,13,18H,8H2,1H3;2-8,18H,1H3;1-4,6-7,15H;3,8H,2,5H2,1H3;1H
InChIKeyUWUBYHNKALAIQC-UHFFFAOYSA-N
MW1165.80 g/mol
LogP9.22
Rot. Bonds12
About 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;methyl 2-amino-3-sulfanylpropanoate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate;hydrochloride
2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;methyl 2-amino-3-sulfanylpropanoate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate;hydrochloride (PubChem CID 158295055) has the molecular formula C51H41ClN10O9S6 and a molecular weight of 1165.80 g/mol. Its IUPAC name is 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;methyl 2-amino-3-sulfanylpropanoate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate;hydrochloride.
Molecular Properties
| Compound Name | 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;methyl 2-amino-3-sulfanylpropanoate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate;hydrochloride |
|---|---|
| PubChem CID | 158295055 |
| Molecular Formula | C51H41ClN10O9S6 |
| Molecular Weight | 1165.80 g/mol |
| Exact Mass | 1164.11 |
| IUPAC Name | 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;methyl 2-amino-3-sulfanylpropanoate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate;hydrochloride |
| SMILES | COC(=O)C(N)CS.COC(=O)C1CSC(c2csc(C(=O)c3c[nH]c4ccccc34)n2)=N1.COC(=O)c1csc(-c2csc(C(=O)c3c[nH]c4ccccc34)n2)n1.Cl.N#Cc1csc(C(=O)c2c[nH]c3ccccc23)n1 |
| InChI | InChI=1S/C17H13N3O3S2.C17H11N3O3S2.C13H7N3OS.C4H9NO2S.ClH/c2*1-23-17(22)13-8-24-15(20-13)12-7-25-16(19-12)14(21)10-6-18-11-5-3-2-4-9(10)11;14-5-8-7-18-13(16-8)12(17)10-6-15-11-4-2-1-3-9(10)11;1-7-4(6)3(5)2-8;/h2-7,13,18H,8H2,1H3;2-8,18H,1H3;1-4,6-7,15H;3,8H,2,5H2,1H3;1H |
| InChIKey | UWUBYHNKALAIQC-UHFFFAOYSA-N |
| XLogP | 9.22 |
| TPSA | 291.21 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 77 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1165.80 |
| LogP ≤ 5 | 9.22 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;methyl 2-amino-3-sulfanylpropanoate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate;hydrochloride?
The IUPAC name of 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;methyl 2-amino-3-sulfanylpropanoate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate;hydrochloride (CID 158295055) is 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;methyl 2-amino-3-sulfanylpropanoate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate;hydrochloride.
What is the SMILES notation for 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;methyl 2-amino-3-sulfanylpropanoate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate;hydrochloride?
The canonical SMILES for 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;methyl 2-amino-3-sulfanylpropanoate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate;hydrochloride is COC(=O)C(N)CS.COC(=O)C1CSC(c2csc(C(=O)c3c[nH]c4ccccc34)n2)=N1.COC(=O)c1csc(-c2csc(C(=O)c3c[nH]c4ccccc34)n2)n1.Cl.N#Cc1csc(C(=O)c2c[nH]c3ccccc23)n1.
What is the InChIKey of 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;methyl 2-amino-3-sulfanylpropanoate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate;hydrochloride?
The InChIKey is UWUBYHNKALAIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S2.C17H11N3O3S2.C13H7N3OS.C4H9NO2S.ClH/c2*1-23-17(22)13-8-24-15(20-13)12-7-25-16(19-12)14(21)10-6-18-11-5-3-2-4-9(10)11;14-5-8-7-18-13(16-8)12(17)10-6-15-11-4-2-1-3-9(10)11;1-7-4(6)3(5)2-8;/h2-7,13,18H,8H2,1H3;2-8,18H,1H3;1-4,6-7,15H;3,8H,2,5H2,1H3;1H.
What are the key properties of 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;methyl 2-amino-3-sulfanylpropanoate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate;hydrochloride?
2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;methyl 2-amino-3-sulfanylpropanoate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate;hydrochloride has a molecular weight of 1165.80 g/mol, XLogP of 9.22, 12 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;methyl 2-amino-3-sulfanylpropanoate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 158295055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158295055 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.