2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

C14H9N3O4S — CID 3738647

IUPAC2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1O
InChIInChI=1S/C14H9N3O4S/c18-11-4-2-1-3-9(11)13(19)16-14-15-10-6-5-8(17(20)21)7-12(10)22-14/h1-7,18H,(H,15,16,19)
InChIKeyVSEYMBZJMCMEAJ-UHFFFAOYSA-N
MW315.31 g/mol
LogP3.16
Rot. Bonds3

About 2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 3738647) has the molecular formula C14H9N3O4S and a molecular weight of 315.31 g/mol. Its IUPAC name is 2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID3738647
Molecular FormulaC14H9N3O4S
Molecular Weight315.31 g/mol
Exact Mass315.03
IUPAC Name2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1O
InChIInChI=1S/C14H9N3O4S/c18-11-4-2-1-3-9(11)13(19)16-14-15-10-6-5-8(17(20)21)7-12(10)22-14/h1-7,18H,(H,15,16,19)
InChIKeyVSEYMBZJMCMEAJ-UHFFFAOYSA-N
XLogP3.16
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 53.16
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-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (CID 3738647) is 2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is VSEYMBZJMCMEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4S/c18-11-4-2-1-3-9(11)13(19)16-14-15-10-6-5-8(17(20)21)7-12(10)22-14/h1-7,18H,(H,15,16,19).
What are the key properties of 2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 315.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 3738647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).