4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid

C14H11N3O2S — CID 82784813

IUPAC4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid
SMILESNc1ccc(C(=O)O)cc1Nc1nc2ccccc2s1
InChIInChI=1S/C14H11N3O2S/c15-9-6-5-8(13(18)19)7-11(9)17-14-16-10-3-1-2-4-12(10)20-14/h1-7H,15H2,(H,16,17)(H,18,19)
InChIKeyNNFBDABWARBQIK-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.32
Rot. Bonds3

About 4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid

4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid (PubChem CID 82784813) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid
PubChem CID82784813
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid
SMILESNc1ccc(C(=O)O)cc1Nc1nc2ccccc2s1
InChIInChI=1S/C14H11N3O2S/c15-9-6-5-8(13(18)19)7-11(9)17-14-16-10-3-1-2-4-12(10)20-14/h1-7H,15H2,(H,16,17)(H,18,19)
InChIKeyNNFBDABWARBQIK-UHFFFAOYSA-N
XLogP3.32
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]benzamide
CID 82775308
3-(1,3-benzothiazol-2-ylamino)benzamide
CID 103602868
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82549782
5-(1,3-benzothiazol-2-ylamino)pyrazine-2-carboxylic acid
CID 107372297
4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide
CID 43657843
3,5-diamino-N-(1,3-benzothiazol-2-yl)benzamide
CID 61092934
3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid
CID 176514793
2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348728
3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
CID 104631513
4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid
CID 63527636

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid?
The IUPAC name of 4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid (CID 82784813) is 4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid.
What is the SMILES notation for 4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid?
The canonical SMILES for 4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid is Nc1ccc(C(=O)O)cc1Nc1nc2ccccc2s1.
What is the InChIKey of 4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid?
The InChIKey is NNFBDABWARBQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c15-9-6-5-8(13(18)19)7-11(9)17-14-16-10-3-1-2-4-12(10)20-14/h1-7H,15H2,(H,16,17)(H,18,19).
What are the key properties of 4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid?
4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid has a molecular weight of 285.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid is sourced from PubChem (CID 82784813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).