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

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 Name2-(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 CID158295055
Molecular FormulaC51H41ClN10O9S6
Molecular Weight1165.80 g/mol
Exact Mass1164.11
IUPAC Name2-(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
XLogP9.22
TPSA291.21 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.80
LogP ≤ 59.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester
CID 4668801
ethyl 4-[[(E,2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-1,3-thiazole-2-carboxylate
CID 171343694
Lactocillin
CID 102335933
[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate
CID 156528882
bis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium
CID 175203576
methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate
CID 139497137
methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 139497192
methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139497193
methyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 139497294
methyl 2-[[5-(1H-indole-3-carbonyl)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxylate
CID 139497298
methyl 2-[[6-(1H-indole-3-carbonyl)pyrazin-2-yl]methyl]-1,3-thiazole-4-carboxylate
CID 139497299
methyl 2-[[2-(1H-indole-3-carbonyl)-4-pyridinyl]methyl]-1,3-thiazole-4-carboxylate
CID 139497300

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).