2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide

C18H14N4O5S2 — CID 43983483

IUPAC2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2ccc([N+](=O)[O-])cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H14N4O5S2/c1-2-9-21-15-8-7-14(29(19,26)27)11-16(15)28-18(21)20-17(23)10-12-3-5-13(6-4-12)22(24)25/h1,3-8,11H,9-10H2,(H2,19,26,27)/b20-18-
InChIKeyXNCLJWILOOOWBK-ZZEZOPTASA-N
MW430.47 g/mol
LogP1.56
Rot. Bonds5

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

2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 43983483) has the molecular formula C18H14N4O5S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID43983483
Molecular FormulaC18H14N4O5S2
Molecular Weight430.47 g/mol
Exact Mass430.04
IUPAC Name2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2ccc([N+](=O)[O-])cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H14N4O5S2/c1-2-9-21-15-8-7-14(29(19,26)27)11-16(15)28-18(21)20-17(23)10-12-3-5-13(6-4-12)22(24)25/h1,3-8,11H,9-10H2,(H2,19,26,27)/b20-18-
InChIKeyXNCLJWILOOOWBK-ZZEZOPTASA-N
XLogP1.56
TPSA137.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.56
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

4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4688048
N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340064
2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852072
2-(3-methylphenyl)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945161
2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983462
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036
2-(4-ethoxyphenoxy)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983479
2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852079
N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 3399459
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
CID 43945162
2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945305
methyl 2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 16838252

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide (CID 43983483) is 2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)Cc2ccc([N+](=O)[O-])cc2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is XNCLJWILOOOWBK-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H14N4O5S2/c1-2-9-21-15-8-7-14(29(19,26)27)11-16(15)28-18(21)20-17(23)10-12-3-5-13(6-4-12)22(24)25/h1,3-8,11H,9-10H2,(H2,19,26,27)/b20-18-.
What are the key properties of 2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 430.47 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 43983483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).