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

C15H16ClNO2S — CID 114360289

IUPAC2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(Cc2ccccc2Cl)sc1C(=O)O
InChIInChI=1S/C15H16ClNO2S/c1-9(2)7-12-14(15(18)19)20-13(17-12)8-10-5-3-4-6-11(10)16/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyZQNFPTROXXOPRY-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.28
Rot. Bonds5

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

2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360289) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360289
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(Cc2ccccc2Cl)sc1C(=O)O
InChIInChI=1S/C15H16ClNO2S/c1-9(2)7-12-14(15(18)19)20-13(17-12)8-10-5-3-4-6-11(10)16/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyZQNFPTROXXOPRY-UHFFFAOYSA-N
XLogP4.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360366
2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360466
2-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838467
2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360505
4-(2-methylpropyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227048
2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358700
2-(2,3-dihydro-1H-inden-2-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360356
2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359875
2-(2-aminoethyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358572
4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid
CID 114360459
1-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-ol
CID 115091470
ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 107376342

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (CID 114360289) is 2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(Cc2ccccc2Cl)sc1C(=O)O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZQNFPTROXXOPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-9(2)7-12-14(15(18)19)20-13(17-12)8-10-5-3-4-6-11(10)16/h3-6,9H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 309.82 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).