6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide

C15H11N3O4S — CID 177375448

IUPAC6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)c1nc2ccc(O)cc2s1
InChIInChI=1S/C15H11N3O4S/c19-11-5-6-12-13(7-11)23-15(17-12)14(20)16-8-9-1-3-10(4-2-9)18(21)22/h1-7,19H,8H2,(H,16,20)
InChIKeyZSCALPIAXGAPTH-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.84
Rot. Bonds4

About 6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide

6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 177375448) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is 6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide
PubChem CID177375448
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)c1nc2ccc(O)cc2s1
InChIInChI=1S/C15H11N3O4S/c19-11-5-6-12-13(7-11)23-15(17-12)14(20)16-8-9-1-3-10(4-2-9)18(21)22/h1-7,19H,8H2,(H,16,20)
InChIKeyZSCALPIAXGAPTH-UHFFFAOYSA-N
XLogP2.84
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.84
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 6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide (CID 177375448) is 6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide is O=C(NCc1ccc([N+](=O)[O-])cc1)c1nc2ccc(O)cc2s1.
What is the InChIKey of 6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is ZSCALPIAXGAPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S/c19-11-5-6-12-13(7-11)23-15(17-12)14(20)16-8-9-1-3-10(4-2-9)18(21)22/h1-7,19H,8H2,(H,16,20).
What are the key properties of 6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide?
6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 329.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 177375448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).