2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid

C21H22ClN3O5S — CID 87231042

IUPAC2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(NC(=O)CC(=O)Nc2nc(CC(=O)O)c(Cl)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C21H22ClN3O5S/c1-11-6-7-14(13(8-11)19(30)12-4-2-3-5-12)23-16(26)10-17(27)25-21-24-15(9-18(28)29)20(22)31-21/h6-8,12H,2-5,9-10H2,1H3,(H,23,26)(H,28,29)(H,24,25,27)
InChIKeyLGGDBTWFNFWTQB-UHFFFAOYSA-N
MW463.94 g/mol
LogP4.07
Rot. Bonds8

About 2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87231042) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is 2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID87231042
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(NC(=O)CC(=O)Nc2nc(CC(=O)O)c(Cl)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C21H22ClN3O5S/c1-11-6-7-14(13(8-11)19(30)12-4-2-3-5-12)23-16(26)10-17(27)25-21-24-15(9-18(28)29)20(22)31-21/h6-8,12H,2-5,9-10H2,1H3,(H,23,26)(H,28,29)(H,24,25,27)
InChIKeyLGGDBTWFNFWTQB-UHFFFAOYSA-N
XLogP4.07
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87230137
2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 87230148
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid
CID 87231951
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea
CID 87230531
N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide
CID 87908296
2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 157389716
2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid
CID 163919914
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid
CID 158506231
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carboxamide
CID 87230263
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 87417578
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1-methylimidazole-4-carboxylic acid
CID 87230786

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 87231042) is 2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid is Cc1ccc(NC(=O)CC(=O)Nc2nc(CC(=O)O)c(Cl)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is LGGDBTWFNFWTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-11-6-7-14(13(8-11)19(30)12-4-2-3-5-12)23-16(26)10-17(27)25-21-24-15(9-18(28)29)20(22)31-21/h6-8,12H,2-5,9-10H2,1H3,(H,23,26)(H,28,29)(H,24,25,27).
What are the key properties of 2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 463.94 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87231042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).