4-[(1-methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid

C16H13NO3S — CID 58011591

IUPAC4-[(1-methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
SMILESC=S1c2ccccc2C(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13NO3S/c1-21-14-5-3-2-4-13(14)15(18)17(21)10-11-6-8-12(9-7-11)16(19)20/h2-9H,1,10H2,(H,19,20)
InChIKeyQYEQPSGUWNXCOB-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.02
Rot. Bonds3

About 4-[(1-methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid

4-[(1-methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid (PubChem CID 58011591) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[(1-methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
PubChem CID58011591
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name4-[(1-methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
SMILESC=S1c2ccccc2C(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13NO3S/c1-21-14-5-3-2-4-13(14)15(18)17(21)10-11-6-8-12(9-7-11)16(19)20/h2-9H,1,10H2,(H,19,20)
InChIKeyQYEQPSGUWNXCOB-UHFFFAOYSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1-methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid (CID 58011591) is 4-[(1-methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1-methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1-methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid is C=S1c2ccccc2C(=O)N1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1-methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
The InChIKey is QYEQPSGUWNXCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-21-14-5-3-2-4-13(14)15(18)17(21)10-11-6-8-12(9-7-11)16(19)20/h2-9H,1,10H2,(H,19,20).
What are the key properties of 4-[(1-methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid?
4-[(1-methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 58011591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).