2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

C19H17N3O3S — CID 43944856

IUPAC2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(C)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H17N3O3S/c1-3-10-21-16-9-8-15(22(24)25)12-17(16)26-19(21)20-18(23)11-14-6-4-13(2)5-7-14/h3-9,12H,1,10-11H2,2H3/b20-19-
InChIKeyQSQHRRFUPXATHY-VXPUYCOJSA-N
MW367.43 g/mol
LogP3.78
Rot. Bonds5

About 2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 43944856) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID43944856
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(C)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H17N3O3S/c1-3-10-21-16-9-8-15(22(24)25)12-17(16)26-19(21)20-18(23)11-14-6-4-13(2)5-7-14/h3-9,12H,1,10-11H2,2H3/b20-19-
InChIKeyQSQHRRFUPXATHY-VXPUYCOJSA-N
XLogP3.78
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)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

N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
CID 43942566
2-(4-methylsulfonylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126809
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide
CID 43944854
2-(5-chlorothiophen-2-yl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41340731
2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523508
2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852072
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide
CID 43937668
2-(4-methoxyphenoxy)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943061
4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40952032
2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide
CID 43943494
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 16851798
4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4104058

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (CID 43944856) is 2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is C=CCn1/c(=N/C(=O)Cc2ccc(C)cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is QSQHRRFUPXATHY-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-3-10-21-16-9-8-15(22(24)25)12-17(16)26-19(21)20-18(23)11-14-6-4-13(2)5-7-14/h3-9,12H,1,10-11H2,2H3/b20-19-.
What are the key properties of 2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 367.43 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 43944856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).