4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid

C12H10ClFN2O2S — CID 78979630

IUPAC4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
SMILESCN(Cc1cccc(F)c1)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C12H10ClFN2O2S/c1-16(6-7-3-2-4-8(14)5-7)12-15-10(13)9(19-12)11(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyLSJPYWVFXBCJET-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.27
Rot. Bonds4

About 4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid

4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 78979630) has the molecular formula C12H10ClFN2O2S and a molecular weight of 300.74 g/mol. Its IUPAC name is 4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID78979630
Molecular FormulaC12H10ClFN2O2S
Molecular Weight300.74 g/mol
Exact Mass300.01
IUPAC Name4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
SMILESCN(Cc1cccc(F)c1)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C12H10ClFN2O2S/c1-16(6-7-3-2-4-8(14)5-7)12-15-10(13)9(19-12)11(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyLSJPYWVFXBCJET-UHFFFAOYSA-N
XLogP3.27
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62764589
4-chloro-2-[(2-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 78979407
methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80570354
4-chloro-2-[furan-2-ylmethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
CID 78979678
methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate
CID 133431019
methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423413
4-chloro-2-[ethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
CID 80687541
2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid
CID 80688292
2-[(3-fluorophenyl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
CID 62703512
3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486092
2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 115485286
3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63639033

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid (CID 78979630) is 4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid is CN(Cc1cccc(F)c1)c1nc(Cl)c(C(=O)O)s1.
What is the InChIKey of 4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is LSJPYWVFXBCJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2S/c1-16(6-7-3-2-4-8(14)5-7)12-15-10(13)9(19-12)11(17)18/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid?
4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 300.74 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 78979630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).