2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid

C24H23ClN4O4S — CID 135353988

IUPAC2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N3CC[C@@H](CC(=O)O)C3)c2)s1
InChIInChI=1S/C24H23ClN4O4S/c1-14-4-2-7-18(25)21(14)28-22(32)19-12-26-24(34-19)27-17-6-3-5-16(11-17)23(33)29-9-8-15(13-29)10-20(30)31/h2-7,11-12,15H,8-10,13H2,1H3,(H,26,27)(H,28,32)(H,30,31)/t15-/m0/s1
InChIKeyVNOJDMNSDQAVOE-HNNXBMFYSA-N
MW498.99 g/mol
LogP5.04
Rot. Bonds7

About 2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid

2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid (PubChem CID 135353988) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is 2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid
PubChem CID135353988
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Name2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N3CC[C@@H](CC(=O)O)C3)c2)s1
InChIInChI=1S/C24H23ClN4O4S/c1-14-4-2-7-18(25)21(14)28-22(32)19-12-26-24(34-19)27-17-6-3-5-16(11-17)23(33)29-9-8-15(13-29)10-20(30)31/h2-7,11-12,15H,8-10,13H2,1H3,(H,26,27)(H,28,32)(H,30,31)/t15-/m0/s1
InChIKeyVNOJDMNSDQAVOE-HNNXBMFYSA-N
XLogP5.04
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R,4R)-4-[[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]-3-fluoropiperidine-1-carboxylate
CID 139667109
N-(2-chloro-6-methylphenyl)-2-[3-[[(3S,4R)-3-fluoropiperidin-4-yl]carbamoyl]anilino]-1,3-thiazole-5-carboxamide
CID 135354024
N-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide
CID 46208865
N-(2-chloro-6-methylphenyl)-2-(methylamino)-1,3-thiazole-5-carboxamide;propane
CID 144756148
2-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 142458527
N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-propylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 167200469
N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-piperazin-4-id-1-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;vanadium
CID 172602783
N-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide
CID 127053595
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 75989634
N-(2-chloro-6-methylphenyl)-2-[[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
CID 59600508
N-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 24856897
4-[(1S)-5-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]butanoic acid
CID 168902200

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid (CID 135353988) is 2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid is Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N3CC[C@@H](CC(=O)O)C3)c2)s1.
What is the InChIKey of 2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is VNOJDMNSDQAVOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-14-4-2-7-18(25)21(14)28-22(32)19-12-26-24(34-19)27-17-6-3-5-16(11-17)23(33)29-9-8-15(13-29)10-20(30)31/h2-7,11-12,15H,8-10,13H2,1H3,(H,26,27)(H,28,32)(H,30,31)/t15-/m0/s1.
What are the key properties of 2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid?
2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 498.99 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[3-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]benzoyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 135353988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).