[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C15H14ClFN2O3S — CID 8578440

IUPAC[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C15H14ClFN2O3S/c1-7-13(23-9(3)18-7)15(21)22-8(2)14(20)19-10-4-5-12(17)11(16)6-10/h4-6,8H,1-3H3,(H,19,20)/t8-/m0/s1
InChIKeyHVNSNKDJWKVOFI-QMMMGPOBSA-N
MW356.81 g/mol
LogP3.74
Rot. Bonds4

About [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 8578440) has the molecular formula C15H14ClFN2O3S and a molecular weight of 356.81 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID8578440
Molecular FormulaC15H14ClFN2O3S
Molecular Weight356.81 g/mol
Exact Mass356.04
IUPAC Name[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C15H14ClFN2O3S/c1-7-13(23-9(3)18-7)15(21)22-8(2)14(20)19-10-4-5-12(17)11(16)6-10/h4-6,8H,1-3H3,(H,19,20)/t8-/m0/s1
InChIKeyHVNSNKDJWKVOFI-QMMMGPOBSA-N
XLogP3.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954734
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519606
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578454
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578547
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 40608321
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959915
[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate
CID 17469115
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578437
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380552
[(2R)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7274848
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40753405
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7259049

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 8578440) is [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is HVNSNKDJWKVOFI-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14ClFN2O3S/c1-7-13(23-9(3)18-7)15(21)22-8(2)14(20)19-10-4-5-12(17)11(16)6-10/h4-6,8H,1-3H3,(H,19,20)/t8-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 356.81 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8578440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).