2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid

C16H12N2O4S — CID 650227

IUPAC2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid
SMILESO=C(Cn1c(=O)sc2ccccc21)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H12N2O4S/c19-14(17-11-6-2-1-5-10(11)15(20)21)9-18-12-7-3-4-8-13(12)23-16(18)22/h1-8H,9H2,(H,17,19)(H,20,21)
InChIKeyPWWSVIPEGABCJG-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.40
Rot. Bonds4

About 2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid

2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid (PubChem CID 650227) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid
PubChem CID650227
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid
SMILESO=C(Cn1c(=O)sc2ccccc21)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H12N2O4S/c19-14(17-11-6-2-1-5-10(11)15(20)21)9-18-12-7-3-4-8-13(12)23-16(18)22/h1-8H,9H2,(H,17,19)(H,20,21)
InChIKeyPWWSVIPEGABCJG-UHFFFAOYSA-N
XLogP2.40
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Anthranilic acid, N-(2-thioxobenzothiazolin-3-ylmethyl)-
CID 96686
4-{[3-(2-Anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 1810599
(Z)-2-(4-(5-(4-methylbenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)butanamido)benzoic acid
CID 1345035
2-[4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1349447
2-(3-Methyl-2,4-dioxo-thiazolidin-5-ylamino)-benzoic acid
CID 653574
2-({4-[5-(4-Ethylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid
CID 1349446
2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}benzoic acid
CID 3810088
2-{[3-(Carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino}benzoic acid
CID 4885946
2-{[(1,3-dioxooctahydro-2H-isoindol-2-yl)acetyl]amino}benzoic acid
CID 2899675
4-[(3-{2-[(4-Methylphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 2266660
2-[[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetyl](methyl)amino]benzoic acid
CID 1299482
4-{[(2-oxo-1,3-benzothiazol-3(2H)-yl)acetyl]amino}benzoic acid
CID 1081530

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid (CID 650227) is 2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid is O=C(Cn1c(=O)sc2ccccc21)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid?
The InChIKey is PWWSVIPEGABCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c19-14(17-11-6-2-1-5-10(11)15(20)21)9-18-12-7-3-4-8-13(12)23-16(18)22/h1-8H,9H2,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid?
2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid has a molecular weight of 328.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 650227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).