4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid

C21H19ClN2O4S — CID 75180787

IUPAC4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
SMILESCOc1ccccc1CC(CC(=O)O)C(=O)Nc1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C21H19ClN2O4S/c1-28-18-9-5-2-6-13(18)10-14(11-19(25)26)20(27)24-21-23-17(12-29-21)15-7-3-4-8-16(15)22/h2-9,12,14H,10-11H2,1H3,(H,25,26)(H,23,24,27)
InChIKeyRQRGEGBKRSUHHB-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.74
Rot. Bonds8

About 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid

4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid (PubChem CID 75180787) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
PubChem CID75180787
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
SMILESCOc1ccccc1CC(CC(=O)O)C(=O)Nc1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C21H19ClN2O4S/c1-28-18-9-5-2-6-13(18)10-14(11-19(25)26)20(27)24-21-23-17(12-29-21)15-7-3-4-8-16(15)22/h2-9,12,14H,10-11H2,1H3,(H,25,26)(H,23,24,27)
InChIKeyRQRGEGBKRSUHHB-UHFFFAOYSA-N
XLogP4.74
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid with MolForge

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Related Compounds

(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 46234570
(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid;(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 159947754
2-bromo-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 62856308
but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 161026178
2-(2,6-dichlorophenyl)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 171145197
3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75181330
(2S)-2-amino-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide;hydrochloride
CID 119264489
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,5-dimethoxybenzamide
CID 16556958
2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
CID 12689382
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 4003372
4-chloro-N-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 112760826
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-methoxypyrazine-2-carboxamide
CID 162386970

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid (CID 75180787) is 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid is COc1ccccc1CC(CC(=O)O)C(=O)Nc1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid?
The InChIKey is RQRGEGBKRSUHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-28-18-9-5-2-6-13(18)10-14(11-19(25)26)20(27)24-21-23-17(12-29-21)15-7-3-4-8-16(15)22/h2-9,12,14H,10-11H2,1H3,(H,25,26)(H,23,24,27).
What are the key properties of 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid?
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid has a molecular weight of 430.91 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 75180787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).