2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

C19H15N3O3S — CID 16852072

IUPAC2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2ccc(C)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H15N3O3S/c1-3-10-21-16-12-15(22(24)25)8-9-17(16)26-19(21)20-18(23)11-14-6-4-13(2)5-7-14/h1,4-9,12H,10-11H2,2H3/b20-19-
InChIKeyPOXXXVNUTQIODZ-VXPUYCOJSA-N
MW365.41 g/mol
LogP3.22
Rot. Bonds4

About 2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 16852072) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID16852072
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2ccc(C)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H15N3O3S/c1-3-10-21-16-12-15(22(24)25)8-9-17(16)26-19(21)20-18(23)11-14-6-4-13(2)5-7-14/h1,4-9,12H,10-11H2,2H3/b20-19-
InChIKeyPOXXXVNUTQIODZ-VXPUYCOJSA-N
XLogP3.22
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852079
2-(3-methylphenyl)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945161
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
CID 16850940
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856
2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983483
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852013
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
CID 43942566
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036
ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851689
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide
CID 43937668
methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851532
2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 16851172

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 16852072) is 2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)Cc2ccc(C)cc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is POXXXVNUTQIODZ-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-3-10-21-16-12-15(22(24)25)8-9-17(16)26-19(21)20-18(23)11-14-6-4-13(2)5-7-14/h1,4-9,12H,10-11H2,2H3/b20-19-.
What are the key properties of 2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 365.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 16852072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).