[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate

C19H16N4O3S — CID 8552445

IUPAC[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(-n3nccc3C)cc2)n1
InChIInChI=1S/C19H16N4O3S/c1-12-11-27-18(22-12)16(9-20)17(24)10-26-19(25)14-3-5-15(6-4-14)23-13(2)7-8-21-23/h3-8,11,16H,10H2,1-2H3/t16-/m0/s1
InChIKeyLHUKWKGIKMTJND-INIZCTEOSA-N
MW380.43 g/mol
LogP2.98
Rot. Bonds6

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 8552445) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID8552445
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(-n3nccc3C)cc2)n1
InChIInChI=1S/C19H16N4O3S/c1-12-11-27-18(22-12)16(9-20)17(24)10-26-19(25)14-3-5-15(6-4-14)23-13(2)7-8-21-23/h3-8,11,16H,10H2,1-2H3/t16-/m0/s1
InChIKeyLHUKWKGIKMTJND-INIZCTEOSA-N
XLogP2.98
TPSA97.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate
CID 8876280
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
CID 9066299
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(dimethylamino)benzoate
CID 8010201
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 8946217
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 8945915
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1H-indazole-3-carboxylate
CID 8010193
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-chloro-2-fluorobenzoate
CID 8619860
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-hydroxynaphthalene-2-carboxylate
CID 8956707
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate
CID 8863649
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8954942
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8954210
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 8943801

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate (CID 8552445) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate is Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(-n3nccc3C)cc2)n1.
What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is LHUKWKGIKMTJND-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-12-11-27-18(22-12)16(9-20)17(24)10-26-19(25)14-3-5-15(6-4-14)23-13(2)7-8-21-23/h3-8,11,16H,10H2,1-2H3/t16-/m0/s1.
What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate?
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 380.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 8552445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).