2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C14H14ClNO2S2 — CID 114359875

IUPAC2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(CSc2ccccc2Cl)sc1C(=O)O
InChIInChI=1S/C14H14ClNO2S2/c1-8(2)12-13(14(17)18)20-11(16-12)7-19-10-6-4-3-5-9(10)15/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyGCXJCCPCAWVLKD-UHFFFAOYSA-N
MW327.86 g/mol
LogP4.91
Rot. Bonds5

About 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 114359875) has the molecular formula C14H14ClNO2S2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID114359875
Molecular FormulaC14H14ClNO2S2
Molecular Weight327.86 g/mol
Exact Mass327.02
IUPAC Name2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(CSc2ccccc2Cl)sc1C(=O)O
InChIInChI=1S/C14H14ClNO2S2/c1-8(2)12-13(14(17)18)20-11(16-12)7-19-10-6-4-3-5-9(10)15/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyGCXJCCPCAWVLKD-UHFFFAOYSA-N
XLogP4.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838467
[2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazol-5-yl]methanamine
CID 114361556
2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359771
2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360289
2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide
CID 82434321
methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
CID 113306479
5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
CID 106696261
2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-ol
CID 130501364
N-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 66153910
2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359820
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66155280
2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360366

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 114359875) is 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(CSc2ccccc2Cl)sc1C(=O)O.
What is the InChIKey of 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is GCXJCCPCAWVLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S2/c1-8(2)12-13(14(17)18)20-11(16-12)7-19-10-6-4-3-5-9(10)15/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 327.86 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).