3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C18H13FN2O3S2 — CID 3522194

IUPAC3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(F)c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H13FN2O3S2/c1-3-9-21-15-8-7-14(26(2,23)24)11-16(15)25-18(21)20-17(22)12-5-4-6-13(19)10-12/h1,4-8,10-11H,9H2,2H3/b20-18-
InChIKeyOHTKPBDEIOANCW-ZZEZOPTASA-N
MW388.45 g/mol
LogP2.62
Rot. Bonds3

About 3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3522194) has the molecular formula C18H13FN2O3S2 and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3522194
Molecular FormulaC18H13FN2O3S2
Molecular Weight388.45 g/mol
Exact Mass388.04
IUPAC Name3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(F)c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H13FN2O3S2/c1-3-9-21-15-8-7-14(26(2,23)24)11-16(15)25-18(21)20-17(22)12-5-4-6-13(19)10-12/h1,4-8,10-11H,9H2,2H3/b20-18-
InChIKeyOHTKPBDEIOANCW-ZZEZOPTASA-N
XLogP2.62
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3614888
N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
CID 40952183
3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5093286
3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4056108
3-ethylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16822968
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4573862
3-fluoro-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851913
4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4215198
3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042172
N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 4526142
2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945305
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3453290

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3522194) is 3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cccc(F)c2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is OHTKPBDEIOANCW-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H13FN2O3S2/c1-3-9-21-15-8-7-14(26(2,23)24)11-16(15)25-18(21)20-17(22)12-5-4-6-13(19)10-12/h1,4-8,10-11H,9H2,2H3/b20-18-.
What are the key properties of 3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 388.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3522194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).