2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide

C16H12N4O3S2 — CID 6866250

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N4O3S2/c21-15(10-24-16-18-13-6-1-2-7-14(13)25-16)19-17-9-11-4-3-5-12(8-11)20(22)23/h1-9H,10H2,(H,19,21)/b17-9+
InChIKeyBEXZYACGNODMPR-RQZCQDPDSA-N
MW372.43 g/mol
LogP3.45
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 6866250) has the molecular formula C16H12N4O3S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
PubChem CID6866250
Molecular FormulaC16H12N4O3S2
Molecular Weight372.43 g/mol
Exact Mass372.04
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N4O3S2/c21-15(10-24-16-18-13-6-1-2-7-14(13)25-16)19-17-9-11-4-3-5-12(8-11)20(22)23/h1-9H,10H2,(H,19,21)/b17-9+
InChIKeyBEXZYACGNODMPR-RQZCQDPDSA-N
XLogP3.45
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide 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

Acetic acid, (2-benzothiazolylthio)-, (phenylmethylene)hydrazide
CID 5334879
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide
CID 5400067
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(1E)-1-(pyridin-3-yl)ethylidene]acetohydrazide
CID 9615762
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135545414
2-(1,3-Benzothiazol-2-ylthio)-N'-(3-(2-nitro-PH)-2-propenylidene)acetohydrazide
CID 6866750
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-1-(4-methyl-3-nitrophenyl)ethylideneamino]acetamide
CID 9792044
Benzothiazole, 2-[[(3-nitrophenyl)methyl]thio]-
CID 497467
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 2949899
Acetic acid, (2-benzothiazolylthio)-, (3-phenyl-2-propenylidene)hydrazide
CID 6871206
Acetic acid, (2-benzothiazolylthio)-, ((4-(diethylamino)phenyl)methylene)hydrazide
CID 6871208
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(E)-(2-fluorophenyl)methylidene]acetohydrazide
CID 6870696
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 9610047

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (CID 6866250) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is BEXZYACGNODMPR-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H12N4O3S2/c21-15(10-24-16-18-13-6-1-2-7-14(13)25-16)19-17-9-11-4-3-5-12(8-11)20(22)23/h1-9H,10H2,(H,19,21)/b17-9+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 372.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6866250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).