4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide

C15H8N4O3S — CID 16850455

IUPAC4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESN#Cc1ccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C15H8N4O3S/c16-8-9-1-3-10(4-2-9)14(20)18-15-17-12-7-11(19(21)22)5-6-13(12)23-15/h1-7H,(H,17,18,20)
InChIKeyOSBGSZKXRURUIA-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.33
Rot. Bonds3

About 4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide

4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 16850455) has the molecular formula C15H8N4O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID16850455
Molecular FormulaC15H8N4O3S
Molecular Weight324.32 g/mol
Exact Mass324.03
IUPAC Name4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESN#Cc1ccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C15H8N4O3S/c16-8-9-1-3-10(4-2-9)14(20)18-15-17-12-7-11(19(21)22)5-6-13(12)23-15/h1-7H,(H,17,18,20)
InChIKeyOSBGSZKXRURUIA-UHFFFAOYSA-N
XLogP3.33
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
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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Related Compounds

4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16850487
N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 16850466
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16850445
4-cyano-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 27419877
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850549
N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide
CID 46290848
N-(6-cyano-1,3-benzothiazol-2-yl)benzamide
CID 25259294

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide (CID 16850455) is 4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide is N#Cc1ccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1.
What is the InChIKey of 4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is OSBGSZKXRURUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4O3S/c16-8-9-1-3-10(4-2-9)14(20)18-15-17-12-7-11(19(21)22)5-6-13(12)23-15/h1-7H,(H,17,18,20).
What are the key properties of 4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 324.32 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 16850455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).