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

C12H11ClN2O2S — CID 113306604

IUPAC2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(NCc2ccccc2Cl)nc1C(=O)O
InChIInChI=1S/C12H11ClN2O2S/c1-7-10(11(16)17)15-12(18-7)14-6-8-4-2-3-5-9(8)13/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyPBGAZLYNGIZLOZ-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.42
Rot. Bonds4

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

2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 113306604) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID113306604
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(NCc2ccccc2Cl)nc1C(=O)O
InChIInChI=1S/C12H11ClN2O2S/c1-7-10(11(16)17)15-12(18-7)14-6-8-4-2-3-5-9(8)13/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyPBGAZLYNGIZLOZ-UHFFFAOYSA-N
XLogP3.42
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid
CID 115424282
methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696757
2-(2-chloro-6-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424811
2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306588
5-methyl-2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 115424902
methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423972
5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 115423761
5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid
CID 115424938
3-chloro-6-[(2-methylphenyl)methylamino]pyridine-2-carboxylic acid
CID 54944509
2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424900
2-[(2-chlorophenyl)methylamino]-5-propan-2-yl-1,3-thiazol-4-ol
CID 91245583
2-[(2-chlorophenyl)methylamino]-1,3-benzothiazin-4-one
CID 175663483

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 113306604) is 2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(NCc2ccccc2Cl)nc1C(=O)O.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is PBGAZLYNGIZLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7-10(11(16)17)15-12(18-7)14-6-8-4-2-3-5-9(8)13/h2-5H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 282.75 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 113306604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).