2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate

C25H22ClN3O4S — CID 118035450

IUPAC2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
SMILESCc1ncsc1CCOC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3O4S/c1-15-22(34-14-27-15)10-11-33-25(32)21(29-24(31)16-6-8-18(26)9-7-16)12-17-13-23(30)28-20-5-3-2-4-19(17)20/h2-9,13-14,21H,10-12H2,1H3,(H,28,30)(H,29,31)
InChIKeyOPTBHZSWRHSDTN-UHFFFAOYSA-N
MW495.99 g/mol
LogP4.07
Rot. Bonds8

About 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate

2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate (PubChem CID 118035450) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
PubChem CID118035450
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
SMILESCc1ncsc1CCOC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3O4S/c1-15-22(34-14-27-15)10-11-33-25(32)21(29-24(31)16-6-8-18(26)9-7-16)12-17-13-23(30)28-20-5-3-2-4-19(17)20/h2-9,13-14,21H,10-12H2,1H3,(H,28,30)(H,29,31)
InChIKeyOPTBHZSWRHSDTN-UHFFFAOYSA-N
XLogP4.07
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfanylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035318
2-oxobutyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035210
2-(N-methylanilino)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035187
(3-methylphenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035165
2-piperidin-1-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035262
cyclopropylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035160
2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 86296442
potassium;2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid;hydride
CID 174621990
magnesium;2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid;hydride
CID 174143379
4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035177
2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid
CID 67820126
2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid
CID 118035223

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?
The IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate (CID 118035450) is 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate is Cc1ncsc1CCOC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?
The InChIKey is OPTBHZSWRHSDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-15-22(34-14-27-15)10-11-33-25(32)21(29-24(31)16-6-8-18(26)9-7-16)12-17-13-23(30)28-20-5-3-2-4-19(17)20/h2-9,13-14,21H,10-12H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?
2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate has a molecular weight of 495.99 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate is sourced from PubChem (CID 118035450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).