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

C17H13NO2S2 — CID 2353244

IUPAC2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1csc(-c2ccccc2)n1
InChIInChI=1S/C17H13NO2S2/c19-17(20)14-8-4-5-9-15(14)21-10-13-11-22-16(18-13)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20)
InChIKeyXYEXJJDMMULNNX-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.80
Rot. Bonds5

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

2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid (PubChem CID 2353244) has the molecular formula C17H13NO2S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid
PubChem CID2353244
Molecular FormulaC17H13NO2S2
Molecular Weight327.43 g/mol
Exact Mass327.04
IUPAC Name2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1csc(-c2ccccc2)n1
InChIInChI=1S/C17H13NO2S2/c19-17(20)14-8-4-5-9-15(14)21-10-13-11-22-16(18-13)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20)
InChIKeyXYEXJJDMMULNNX-UHFFFAOYSA-N
XLogP4.80
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid (CID 2353244) is 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCc1csc(-c2ccccc2)n1.
What is the InChIKey of 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid?
The InChIKey is XYEXJJDMMULNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S2/c19-17(20)14-8-4-5-9-15(14)21-10-13-11-22-16(18-13)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20).
What are the key properties of 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid?
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid has a molecular weight of 327.43 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 2353244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).