4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid

C16H13N3O4S — CID 87078503

IUPAC4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid
SMILESCOc1ccc2nc(NC(=O)Nc3ccc(C(=O)O)cc3)sc2c1
InChIInChI=1S/C16H13N3O4S/c1-23-11-6-7-12-13(8-11)24-16(18-12)19-15(22)17-10-4-2-9(3-5-10)14(20)21/h2-8H,1H3,(H,20,21)(H2,17,18,19,22)
InChIKeyJQVDIXVWRCVRPK-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.65
Rot. Bonds4

About 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid

4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid (PubChem CID 87078503) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid
PubChem CID87078503
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid
SMILESCOc1ccc2nc(NC(=O)Nc3ccc(C(=O)O)cc3)sc2c1
InChIInChI=1S/C16H13N3O4S/c1-23-11-6-7-12-13(8-11)24-16(18-12)19-15(22)17-10-4-2-9(3-5-10)14(20)21/h2-8H,1H3,(H,20,21)(H2,17,18,19,22)
InChIKeyJQVDIXVWRCVRPK-UHFFFAOYSA-N
XLogP3.65
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-Benzothiazol-2-YL)-4-methoxybenzamide
CID 675912
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
(1R,2R)-2-{[4-(3-fluoro-4-{[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino}phenyl)phenyl]carbonyl}cyclopentane-1-carboxylic acid
CID 11444140
4-{[4-(2-Methoxyphenyl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 24776309
2-Hydroxy-N-(6-methoxy-benzothiazol-2-yl)-benzamide
CID 782771
N-(1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 669445
N-(1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 708625
2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 748071
4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 750191
2-Methyl-benzothiazole-6-carboxylic acid (4-methoxy-phenyl)-amide
CID 1085963
N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 718830
Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid?
The IUPAC name of 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid (CID 87078503) is 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid is COc1ccc2nc(NC(=O)Nc3ccc(C(=O)O)cc3)sc2c1.
What is the InChIKey of 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid?
The InChIKey is JQVDIXVWRCVRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-23-11-6-7-12-13(8-11)24-16(18-12)19-15(22)17-10-4-2-9(3-5-10)14(20)21/h2-8H,1H3,(H,20,21)(H2,17,18,19,22).
What are the key properties of 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid?
4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid has a molecular weight of 343.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 87078503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).