4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]benzoic acid

C17H15N3O3S — CID 57436550

IUPAC4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCCNc2nsc3ccccc23)cc1
InChIInChI=1S/C17H15N3O3S/c21-16(11-5-7-12(8-6-11)17(22)23)19-10-9-18-15-13-3-1-2-4-14(13)24-20-15/h1-8H,9-10H2,(H,18,20)(H,19,21)(H,22,23)
InChIKeyVHUSOCQOCALOEG-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.84
Rot. Bonds6

About 4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]benzoic acid

4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]benzoic acid (PubChem CID 57436550) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]benzoic acid
PubChem CID57436550
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCCNc2nsc3ccccc23)cc1
InChIInChI=1S/C17H15N3O3S/c21-16(11-5-7-12(8-6-11)17(22)23)19-10-9-18-15-13-3-1-2-4-14(13)24-20-15/h1-8H,9-10H2,(H,18,20)(H,19,21)(H,22,23)
InChIKeyVHUSOCQOCALOEG-UHFFFAOYSA-N
XLogP2.84
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]benzoic acid?
The IUPAC name of 4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]benzoic acid (CID 57436550) is 4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)NCCNc2nsc3ccccc23)cc1.
What is the InChIKey of 4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]benzoic acid?
The InChIKey is VHUSOCQOCALOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c21-16(11-5-7-12(8-6-11)17(22)23)19-10-9-18-15-13-3-1-2-4-14(13)24-20-15/h1-8H,9-10H2,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]benzoic acid?
4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]benzoic acid has a molecular weight of 341.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 57436550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).