4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoic acid

C11H8ClNO2S2 — CID 1480675

IUPAC4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCc2cnc(Cl)s2)cc1
InChIInChI=1S/C11H8ClNO2S2/c12-11-13-5-9(17-11)6-16-8-3-1-7(2-4-8)10(14)15/h1-5H,6H2,(H,14,15)
InChIKeyGHMOISZEIKTQDE-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.79
Rot. Bonds4

About 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoic acid

4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoic acid (PubChem CID 1480675) has the molecular formula C11H8ClNO2S2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoic acid
PubChem CID1480675
Molecular FormulaC11H8ClNO2S2
Molecular Weight285.78 g/mol
Exact Mass284.97
IUPAC Name4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCc2cnc(Cl)s2)cc1
InChIInChI=1S/C11H8ClNO2S2/c12-11-13-5-9(17-11)6-16-8-3-1-7(2-4-8)10(14)15/h1-5H,6H2,(H,14,15)
InChIKeyGHMOISZEIKTQDE-UHFFFAOYSA-N
XLogP3.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Thiazol-5-ylmethyl benzenecarboxylate
CID 1488956
(2-Chloro-1,3-thiazol-5-yl)methyl 3-methylbenzoate
CID 1479747
Methyl 4-{[(2-chloro-1,3-thiazol-5-yl)methyl]sulfanyl}benzenecarboxylate
CID 1480680
[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] benzoate
CID 5860517
3-(Thiazol-5-yl)benzoic acid
CID 66851047
4-[(1,3-Thiazol-2-yl)methyl]benzoic acid
CID 79015754
4-(((1,3-Thiazol-4-yl)methyl)sulfanyl)benzoic acid
CID 16227932
4-(5-Thiazolyl)benzoic acid
CID 66953142
2-Fluoro-6-(1,3-thiazol-5-yl)benzoic acid
CID 171617966
2-Fluoro-5-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 171772851
2-Fluoro-4-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 171772896
2-Fluoro-4-(1,3-thiazol-5-yl)benzoic acid
CID 171772921

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoic acid (CID 1480675) is 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoic acid is O=C(O)c1ccc(SCc2cnc(Cl)s2)cc1.
What is the InChIKey of 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoic acid?
The InChIKey is GHMOISZEIKTQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S2/c12-11-13-5-9(17-11)6-16-8-3-1-7(2-4-8)10(14)15/h1-5H,6H2,(H,14,15).
What are the key properties of 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoic acid?
4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoic acid has a molecular weight of 285.78 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 1480675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).