N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide

C19H17N3O3S — CID 43942566

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

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

N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide (PubChem CID 43942566) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
PubChem CID43942566
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc([N+](=O)[O-])cc2)sc2cc(C)ccc21
InChIInChI=1S/C19H17N3O3S/c1-3-10-21-16-9-4-13(2)11-17(16)26-19(21)20-18(23)12-14-5-7-15(8-6-14)22(24)25/h3-9,11H,1,10,12H2,2H3/b20-19-
InChIKeyYXLAVWBHQCLTJQ-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'}

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Related Compounds

2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856
2-(4-methylsulfonylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126809
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide
CID 43937668
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-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852072
2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523508
(E)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 43942418
2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944885
2-(4-ethylphenyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944882
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 16851798
2-(4-methoxyphenoxy)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943061

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide (CID 43942566) is N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide is C=CCn1/c(=N/C(=O)Cc2ccc([N+](=O)[O-])cc2)sc2cc(C)ccc21.
What is the InChIKey of N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide?
The InChIKey is YXLAVWBHQCLTJQ-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-3-10-21-16-9-4-13(2)11-17(16)26-19(21)20-18(23)12-14-5-7-15(8-6-14)22(24)25/h3-9,11H,1,10,12H2,2H3/b20-19-.
What are the key properties of N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide?
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)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 N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 43942566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).