4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

C17H12N4O5S2 — CID 4688048

IUPAC4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H12N4O5S2/c1-2-9-20-14-8-7-13(28(18,25)26)10-15(14)27-17(20)19-16(22)11-3-5-12(6-4-11)21(23)24/h1,3-8,10H,9H2,(H2,18,25,26)/b19-17-
InChIKeyLREPOMVLVHHBIS-ZPHPHTNESA-N
MW416.44 g/mol
LogP1.63
Rot. Bonds4

About 4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4688048) has the molecular formula C17H12N4O5S2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4688048
Molecular FormulaC17H12N4O5S2
Molecular Weight416.44 g/mol
Exact Mass416.02
IUPAC Name4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H12N4O5S2/c1-2-9-20-14-8-7-13(28(18,25)26)10-15(14)27-17(20)19-16(22)11-3-5-12(6-4-11)21(23)24/h1,3-8,10H,9H2,(H2,18,25,26)/b19-17-
InChIKeyLREPOMVLVHHBIS-ZPHPHTNESA-N
XLogP1.63
TPSA137.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983483
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-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4283084
4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4652558
4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4149283
3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16822968
2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4107518
3,4-dimethoxy-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4192810
5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4206222
4-[cyclopropyl(methyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16852062
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4688048) is 4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is LREPOMVLVHHBIS-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H12N4O5S2/c1-2-9-20-14-8-7-13(28(18,25)26)10-15(14)27-17(20)19-16(22)11-3-5-12(6-4-11)21(23)24/h1,3-8,10H,9H2,(H2,18,25,26)/b19-17-.
What are the key properties of 4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 416.44 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4688048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).