4-(3-oxo-1,2-thiazol-5-yl)benzoic acid

C10H7NO3S — CID 82616662

IUPAC4-(3-oxo-1,2-thiazol-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc(=O)[nH]s2)cc1
InChIInChI=1S/C10H7NO3S/c12-9-5-8(15-11-9)6-1-3-7(4-2-6)10(13)14/h1-5H,(H,11,12)(H,13,14)
InChIKeyAPICOYKTGXZQLM-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.80
Rot. Bonds2

About 4-(3-oxo-1,2-thiazol-5-yl)benzoic acid

4-(3-oxo-1,2-thiazol-5-yl)benzoic acid (PubChem CID 82616662) has the molecular formula C10H7NO3S and a molecular weight of 221.24 g/mol. Its IUPAC name is 4-(3-oxo-1,2-thiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-oxo-1,2-thiazol-5-yl)benzoic acid
PubChem CID82616662
Molecular FormulaC10H7NO3S
Molecular Weight221.24 g/mol
Exact Mass221.01
IUPAC Name4-(3-oxo-1,2-thiazol-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc(=O)[nH]s2)cc1
InChIInChI=1S/C10H7NO3S/c12-9-5-8(15-11-9)6-1-3-7(4-2-6)10(13)14/h1-5H,(H,11,12)(H,13,14)
InChIKeyAPICOYKTGXZQLM-UHFFFAOYSA-N
XLogP1.80
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Terephthalic Acid
CID 7489
4-Cyanobenzoic acid
CID 12087
4-Vinylbenzoic acid
CID 14098
4-Carbamoylbenzoic acid
CID 506057
CID 4356128
CID 4356128
p-(Cyanovinyl)benzoic acid
CID 6180381
4-Carbamothioylbenzoic acid
CID 16772501
4-(Mercaptomethyl)benzoic acid
CID 585039
4-(3-thioxo-3H-1,2-dithiol-4-yl)benzoic acid
CID 14452250
(Z)-4-((2,4-dioxothiazolidin-5-ylidene)methyl)benzoic acid
CID 6245483
(2,3,5,6-2H4)Terephthalic acid
CID 108885
Benzoic acid, 4-(2,2-dicyanoethenyl)-
CID 5328784

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-1,2-thiazol-5-yl)benzoic acid?
The IUPAC name of 4-(3-oxo-1,2-thiazol-5-yl)benzoic acid (CID 82616662) is 4-(3-oxo-1,2-thiazol-5-yl)benzoic acid.
What is the SMILES notation for 4-(3-oxo-1,2-thiazol-5-yl)benzoic acid?
The canonical SMILES for 4-(3-oxo-1,2-thiazol-5-yl)benzoic acid is O=C(O)c1ccc(-c2cc(=O)[nH]s2)cc1.
What is the InChIKey of 4-(3-oxo-1,2-thiazol-5-yl)benzoic acid?
The InChIKey is APICOYKTGXZQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3S/c12-9-5-8(15-11-9)6-1-3-7(4-2-6)10(13)14/h1-5H,(H,11,12)(H,13,14).
What are the key properties of 4-(3-oxo-1,2-thiazol-5-yl)benzoic acid?
4-(3-oxo-1,2-thiazol-5-yl)benzoic acid has a molecular weight of 221.24 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1,2-thiazol-5-yl)benzoic acid is sourced from PubChem (CID 82616662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).