4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C17H11N3O3S — CID 4652558

IUPAC4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2ccccc21
InChIInChI=1S/C17H11N3O3S/c1-2-11-19-14-5-3-4-6-15(14)24-17(19)18-16(21)12-7-9-13(10-8-12)20(22)23/h1,3-10H,11H2/b18-17-
InChIKeyQQVISNQYKPJKJJ-ZCXUNETKSA-N
MW337.36 g/mol
LogP2.99
Rot. Bonds3

About 4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4652558) has the molecular formula C17H11N3O3S and a molecular weight of 337.36 g/mol. Its IUPAC name is 4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4652558
Molecular FormulaC17H11N3O3S
Molecular Weight337.36 g/mol
Exact Mass337.05
IUPAC Name4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2ccccc21
InChIInChI=1S/C17H11N3O3S/c1-2-11-19-14-5-3-4-6-15(14)24-17(19)18-16(21)12-7-9-13(10-8-12)20(22)23/h1,3-10H,11H2/b18-17-
InChIKeyQQVISNQYKPJKJJ-ZCXUNETKSA-N
XLogP2.99
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.99
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

4-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4171602
4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3633068
4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4688048
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 5159986
5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 4146901
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
3-fluoro-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851913
4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851980
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652
3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3562348
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 40885730

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4652558) is 4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2ccccc21.
What is the InChIKey of 4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is QQVISNQYKPJKJJ-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H11N3O3S/c1-2-11-19-14-5-3-4-6-15(14)24-17(19)18-16(21)12-7-9-13(10-8-12)20(22)23/h1,3-10H,11H2/b18-17-.
What are the key properties of 4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 337.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4652558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).