N-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide

C15H10N4O3S — CID 10616099

IUPACN-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide
SMILESO=C(N/N=C/c1ccccc1[N+](=O)[O-])c1nsc2ccccc12
InChIInChI=1S/C15H10N4O3S/c20-15(14-11-6-2-4-8-13(11)23-18-14)17-16-9-10-5-1-3-7-12(10)19(21)22/h1-9H,(H,17,20)/b16-9+
InChIKeyNPFKRHGUJPJUAF-CXUHLZMHSA-N
MW326.34 g/mol
LogP2.97
Rot. Bonds4

About N-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide

N-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide (PubChem CID 10616099) has the molecular formula C15H10N4O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is N-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide
PubChem CID10616099
Molecular FormulaC15H10N4O3S
Molecular Weight326.34 g/mol
Exact Mass326.05
IUPAC NameN-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide
SMILESO=C(N/N=C/c1ccccc1[N+](=O)[O-])c1nsc2ccccc12
InChIInChI=1S/C15H10N4O3S/c20-15(14-11-6-2-4-8-13(11)23-18-14)17-16-9-10-5-1-3-7-12(10)19(21)22/h1-9H,(H,17,20)/b16-9+
InChIKeyNPFKRHGUJPJUAF-CXUHLZMHSA-N
XLogP2.97
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4319097
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
3-iodo-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 5332346
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
N-[(E)-(2-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 6872935
3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 11741322
2,4-dihydroxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 5332442
3-hydroxy-N-[(E)-(2-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 6870532
N-[(2-nitrophenyl)methylideneamino]-4-sulfamoylbenzamide
CID 6737093
3,4,5-trimethoxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 6875972
3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5435097

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide (CID 10616099) is N-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide is O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1nsc2ccccc12.
What is the InChIKey of N-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide?
The InChIKey is NPFKRHGUJPJUAF-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H10N4O3S/c20-15(14-11-6-2-4-8-13(11)23-18-14)17-16-9-10-5-1-3-7-12(10)19(21)22/h1-9H,(H,17,20)/b16-9+.
What are the key properties of N-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide?
N-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide has a molecular weight of 326.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 10616099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).