[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-chloro-1-methylpyrazole-5-carboxylate

C16H13ClN4O3S — CID 1206331

IUPAC[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-chloro-1-methylpyrazole-5-carboxylate
SMILESCn1nc(Cl)cc1C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H13ClN4O3S/c1-21-12(7-13(17)20-21)15(23)24-8-14(22)19-16-18-11(9-25-16)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,18,19,22)
InChIKeyLGBDTMCORUOULM-UHFFFAOYSA-N
MW376.83 g/mol
LogP2.99
Rot. Bonds5

About [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-chloro-1-methylpyrazole-5-carboxylate

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-chloro-1-methylpyrazole-5-carboxylate (PubChem CID 1206331) has the molecular formula C16H13ClN4O3S and a molecular weight of 376.83 g/mol. Its IUPAC name is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-chloro-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-chloro-1-methylpyrazole-5-carboxylate
PubChem CID1206331
Molecular FormulaC16H13ClN4O3S
Molecular Weight376.83 g/mol
Exact Mass376.04
IUPAC Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-chloro-1-methylpyrazole-5-carboxylate
SMILESCn1nc(Cl)cc1C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H13ClN4O3S/c1-21-12(7-13(17)20-21)15(23)24-8-14(22)19-16-18-11(9-25-16)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,18,19,22)
InChIKeyLGBDTMCORUOULM-UHFFFAOYSA-N
XLogP2.99
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate
CID 1221829
2-{[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino}-2-oxoethyl 4-chloro-1-methyl-1H-pyrazole-3-carboxylate
CID 1011412
Ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate
CID 46220952
2-Methyl-2H-pyrazole-3-carboxylic acid (4-phenyl-thiazol-2-ylcarbamoyl)-methyl ester
CID 652422
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate
CID 46220735
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate
CID 46220737
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(2-hydroxyethyl)pyrazole-3-carboxylate
CID 46220738
Ethyl 1-methyl-5-[2-(4-methylanilino)thiazol-4-yl]pyrazole-3-carboxylate
CID 134816851
Ethyl 5-[2-(3,5-dichloroanilino)thiazol-4-yl]-1-methyl-pyrazole-3-carboxylate
CID 134816881
Butyl 1-methyl-5-[2-(4-methylanilino)thiazol-4-yl]pyrazole-3-carboxylate
CID 134816755
[1-Oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 3302932
Methyl 2-[4-(5-chloro-2-fluorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-5-methylpyrazole-3-carboxylate
CID 124108435

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-chloro-1-methylpyrazole-5-carboxylate?
The IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-chloro-1-methylpyrazole-5-carboxylate (CID 1206331) is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-chloro-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-chloro-1-methylpyrazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-chloro-1-methylpyrazole-5-carboxylate is Cn1nc(Cl)cc1C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-chloro-1-methylpyrazole-5-carboxylate?
The InChIKey is LGBDTMCORUOULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3S/c1-21-12(7-13(17)20-21)15(23)24-8-14(22)19-16-18-11(9-25-16)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,18,19,22).
What are the key properties of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-chloro-1-methylpyrazole-5-carboxylate?
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-chloro-1-methylpyrazole-5-carboxylate has a molecular weight of 376.83 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-chloro-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 1206331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).