2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid

C15H11N3O3S — CID 165368088

IUPAC2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1nc2ccccc2s1)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H11N3O3S/c19-13(20)9-5-1-2-6-10(9)16-14(21)18-15-17-11-7-3-4-8-12(11)22-15/h1-8H,(H,19,20)(H2,16,17,18,21)
InChIKeyXHCYTCXUQHHYQV-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.64
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid

2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid (PubChem CID 165368088) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid
PubChem CID165368088
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1nc2ccccc2s1)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H11N3O3S/c19-13(20)9-5-1-2-6-10(9)16-14(21)18-15-17-11-7-3-4-8-12(11)22-15/h1-8H,(H,19,20)(H2,16,17,18,21)
InChIKeyXHCYTCXUQHHYQV-UHFFFAOYSA-N
XLogP3.64
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(2-sulfamoylphenyl)urea
CID 165368097
N-(1,3-benzothiazol-2-yl)-2-hydrazinylbenzamide
CID 62236744
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
1-(1,3-benzothiazol-2-yl)-3-pyridin-2-ylurea
CID 110491805
2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid
CID 61264574
2-amino-N-(1,3-benzothiazol-2-yl)benzamide
CID 828314
6-(1,3-benzothiazol-2-ylcarbamoyl)pyridine-2-carboxylic acid
CID 43558353
disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea
CID 44653892
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61184328

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid (CID 165368088) is 2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid is O=C(Nc1nc2ccccc2s1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid?
The InChIKey is XHCYTCXUQHHYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c19-13(20)9-5-1-2-6-10(9)16-14(21)18-15-17-11-7-3-4-8-12(11)22-15/h1-8H,(H,19,20)(H2,16,17,18,21).
What are the key properties of 2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid?
2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid has a molecular weight of 313.34 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 165368088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).