3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C24H18FN3O4S2 — CID 121042172

IUPAC3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc2cc(OC)ccc21
InChIInChI=1S/C24H18FN3O4S2/c1-3-13-28-21-12-9-19(32-2)15-22(21)33-24(28)26-23(29)16-5-4-6-18(14-16)27-34(30,31)20-10-7-17(25)8-11-20/h1,4-12,14-15,27H,13H2,2H3/b26-24-
InChIKeyXSCYDSCNPREKRG-LCUIJRPUSA-N
MW495.56 g/mol
LogP4.03
Rot. Bonds6

About 3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121042172) has the molecular formula C24H18FN3O4S2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID121042172
Molecular FormulaC24H18FN3O4S2
Molecular Weight495.56 g/mol
Exact Mass495.07
IUPAC Name3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc2cc(OC)ccc21
InChIInChI=1S/C24H18FN3O4S2/c1-3-13-28-21-12-9-19(32-2)15-22(21)33-24(28)26-23(29)16-5-4-6-18(14-16)27-34(30,31)20-10-7-17(25)8-11-20/h1,4-12,14-15,27H,13H2,2H3/b26-24-
InChIKeyXSCYDSCNPREKRG-LCUIJRPUSA-N
XLogP4.03
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043029
methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121043021
methyl 2-[6-methoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121043402
methyl 2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121044588
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043360
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042619
methyl 2-[6-fluoro-2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121042127
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043250
ethyl 2-[3-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121042565
N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121041894
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121042116
3-[(4-chlorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043014

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121042172) is 3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc2cc(OC)ccc21.
What is the InChIKey of 3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is XSCYDSCNPREKRG-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H18FN3O4S2/c1-3-13-28-21-12-9-19(32-2)15-22(21)33-24(28)26-23(29)16-5-4-6-18(14-16)27-34(30,31)20-10-7-17(25)8-11-20/h1,4-12,14-15,27H,13H2,2H3/b26-24-.
What are the key properties of 3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 495.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121042172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).