4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid

C22H19Cl3N4O3S — CID 44626279

IUPAC4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5ccccc5Cl)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
InChIInChI=1S/C22H19Cl3N4O3S/c1-9-15(24)16(25)18(26-9)20(30)28-17-11-7-29(8-12(11)17)22-27-14(19(33-22)21(31)32)6-10-4-2-3-5-13(10)23/h2-5,11-12,17,26H,6-8H2,1H3,(H,28,30)(H,31,32)/t11-,12+,17?
InChIKeyCQVDBDDGPGMUOS-GTKHYJCHSA-N
MW525.85 g/mol
LogP4.89
Rot. Bonds6

About 4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid

4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 44626279) has the molecular formula C22H19Cl3N4O3S and a molecular weight of 525.85 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID44626279
Molecular FormulaC22H19Cl3N4O3S
Molecular Weight525.85 g/mol
Exact Mass524.02
IUPAC Name4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5ccccc5Cl)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
InChIInChI=1S/C22H19Cl3N4O3S/c1-9-15(24)16(25)18(26-9)20(30)28-17-11-7-29(8-12(11)17)22-27-14(19(33-22)21(31)32)6-10-4-2-3-5-13(10)23/h2-5,11-12,17,26H,6-8H2,1H3,(H,28,30)(H,31,32)/t11-,12+,17?
InChIKeyCQVDBDDGPGMUOS-GTKHYJCHSA-N
XLogP4.89
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.85
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid (CID 44626279) is 4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5ccccc5Cl)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is CQVDBDDGPGMUOS-GTKHYJCHSA-N. The full InChI is InChI=1S/C22H19Cl3N4O3S/c1-9-15(24)16(25)18(26-9)20(30)28-17-11-7-29(8-12(11)17)22-27-14(19(33-22)21(31)32)6-10-4-2-3-5-13(10)23/h2-5,11-12,17,26H,6-8H2,1H3,(H,28,30)(H,31,32)/t11-,12+,17?.
What are the key properties of 4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid?
4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 525.85 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 44626279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).