2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide

C16H12N4O3S — CID 10807060

IUPAC2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESO=C(Cc1nsc2ccccc12)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O3S/c21-16(9-14-13-3-1-2-4-15(13)24-19-14)18-17-10-11-5-7-12(8-6-11)20(22)23/h1-8,10H,9H2,(H,18,21)/b17-10+
InChIKeyWJYICNITFVGAAO-LICLKQGHSA-N
MW340.36 g/mol
LogP2.90
Rot. Bonds5

About 2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide

2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 10807060) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
PubChem CID10807060
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESO=C(Cc1nsc2ccccc12)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O3S/c21-16(9-14-13-3-1-2-4-15(13)24-19-14)18-17-10-11-5-7-12(8-6-11)20(22)23/h1-8,10H,9H2,(H,18,21)/b17-10+
InChIKeyWJYICNITFVGAAO-LICLKQGHSA-N
XLogP2.90
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.90
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'}

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Related Compounds

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide
CID 10593164
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8880953
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
2-(benzenesulfonamido)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 6279022
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]naphthalene-1-carboxamide
CID 6009175
N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-nitrophenyl)acetamide
CID 5338217
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
2-naphthalen-1-yl-N-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide
CID 1224245
2-naphthalen-1-yl-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5394055
2-(1-bromonaphthalen-2-yl)oxy-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 4633369
N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 6869209

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (CID 10807060) is 2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is O=C(Cc1nsc2ccccc12)N/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The InChIKey is WJYICNITFVGAAO-LICLKQGHSA-N. The full InChI is InChI=1S/C16H12N4O3S/c21-16(9-14-13-3-1-2-4-15(13)24-19-14)18-17-10-11-5-7-12(8-6-11)20(22)23/h1-8,10H,9H2,(H,18,21)/b17-10+.
What are the key properties of 2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide has a molecular weight of 340.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 10807060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).