2-(1,3-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid

C15H9N3O5S — CID 2246462

IUPAC2-(1,3-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C15H9N3O5S/c19-13(17-15-16-9-5-1-2-7-11(9)24-15)12-8(14(20)21)4-3-6-10(12)18(22)23/h1-7H,(H,20,21)(H,16,17,19)
InChIKeyPVLYBWYPVHACMS-UHFFFAOYSA-N
MW343.32 g/mol
LogP3.15
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid

2-(1,3-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid (PubChem CID 2246462) has the molecular formula C15H9N3O5S and a molecular weight of 343.32 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid
PubChem CID2246462
Molecular FormulaC15H9N3O5S
Molecular Weight343.32 g/mol
Exact Mass343.03
IUPAC Name2-(1,3-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C15H9N3O5S/c19-13(17-15-16-9-5-1-2-7-11(9)24-15)12-8(14(20)21)4-3-6-10(12)18(22)23/h1-7H,(H,20,21)(H,16,17,19)
InChIKeyPVLYBWYPVHACMS-UHFFFAOYSA-N
XLogP3.15
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid (CID 2246462) is 2-(1,3-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid?
The InChIKey is PVLYBWYPVHACMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O5S/c19-13(17-15-16-9-5-1-2-7-11(9)24-15)12-8(14(20)21)4-3-6-10(12)18(22)23/h1-7H,(H,20,21)(H,16,17,19).
What are the key properties of 2-(1,3-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid?
2-(1,3-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid has a molecular weight of 343.32 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid is sourced from PubChem (CID 2246462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).