[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate

C19H16ClN3O3S — CID 9137175

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1sc(-c2ccccn2)nc1C
InChIInChI=1S/C19H16ClN3O3S/c1-11-6-7-13(20)9-15(11)23-16(24)10-26-19(25)17-12(2)22-18(27-17)14-5-3-4-8-21-14/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyHHUHUQLWFCGBST-UHFFFAOYSA-N
MW401.88 g/mol
LogP4.27
Rot. Bonds5

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 9137175) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID9137175
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1sc(-c2ccccn2)nc1C
InChIInChI=1S/C19H16ClN3O3S/c1-11-6-7-13(20)9-15(11)23-16(24)10-26-19(25)17-12(2)22-18(27-17)14-5-3-4-8-21-14/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyHHUHUQLWFCGBST-UHFFFAOYSA-N
XLogP4.27
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137272
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137180
[2-(3-acetylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137084
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 55406141
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55818042
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137209
methyl 4-methyl-3-[(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate
CID 17488798
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660048
[2-(5-chloro-2-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 1088766
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137515
[2-(2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824741
N-(2,5-dimethylphenyl)-2-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)acetamide
CID 110328984

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate (CID 9137175) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate is Cc1ccc(Cl)cc1NC(=O)COC(=O)c1sc(-c2ccccn2)nc1C.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is HHUHUQLWFCGBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-11-6-7-13(20)9-15(11)23-16(24)10-26-19(25)17-12(2)22-18(27-17)14-5-3-4-8-21-14/h3-9H,10H2,1-2H3,(H,23,24).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 401.88 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 9137175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).