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

C14H12ClNO2S2 — CID 114360231

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(CSc2ccc(Cl)cc2)nc1C1CC1
InChIInChI=1S/C14H12ClNO2S2/c15-9-3-5-10(6-4-9)19-7-11-16-12(8-1-2-8)13(20-11)14(17)18/h3-6,8H,1-2,7H2,(H,17,18)
InChIKeyIFSJNSMQDGQJTC-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.66
Rot. Bonds5

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

2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid (PubChem CID 114360231) has the molecular formula C14H12ClNO2S2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
PubChem CID114360231
Molecular FormulaC14H12ClNO2S2
Molecular Weight325.84 g/mol
Exact Mass325.00
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(CSc2ccc(Cl)cc2)nc1C1CC1
InChIInChI=1S/C14H12ClNO2S2/c15-9-3-5-10(6-4-9)19-7-11-16-12(8-1-2-8)13(20-11)14(17)18/h3-6,8H,1-2,7H2,(H,17,18)
InChIKeyIFSJNSMQDGQJTC-UHFFFAOYSA-N
XLogP4.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 113459181
4-cyclopropyl-2-(2,5-dichlorophenyl)-1,3-thiazole-5-carboxylic acid
CID 114076223
2-[(2-bromophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 114360188
4-cyclopropyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226918
2-(3-chlorophenyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 98022837
2-[2-[(4-chlorophenyl)methyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetic acid
CID 82436126
4-cyclopropyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 114360258
4-cyclopropyl-2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82227364
2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-ol
CID 130501477
4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 94970953
4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 114358688
2-chloro-4-cyclobutyl-1,3-thiazole-5-carboxylic acid
CID 105471885

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid (CID 114360231) is 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(CSc2ccc(Cl)cc2)nc1C1CC1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is IFSJNSMQDGQJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S2/c15-9-3-5-10(6-4-9)19-7-11-16-12(8-1-2-8)13(20-11)14(17)18/h3-6,8H,1-2,7H2,(H,17,18).
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid?
2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 325.84 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).