(NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide

C17H13FN2O2S2 — CID 16937296

IUPAC(NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
SMILESC#CCn1/c(=N/S(=O)(=O)c2ccc(C)cc2)sc2cccc(F)c21
InChIInChI=1S/C17H13FN2O2S2/c1-3-11-20-16-14(18)5-4-6-15(16)23-17(20)19-24(21,22)13-9-7-12(2)8-10-13/h1,4-10H,11H2,2H3/b19-17-
InChIKeyAGLTWWOLKPHSMP-ZPHPHTNESA-N
MW360.44 g/mol
LogP3.07
Rot. Bonds3

About (NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide

(NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide (PubChem CID 16937296) has the molecular formula C17H13FN2O2S2 and a molecular weight of 360.44 g/mol. Its IUPAC name is (NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
PubChem CID16937296
Molecular FormulaC17H13FN2O2S2
Molecular Weight360.44 g/mol
Exact Mass360.04
IUPAC Name(NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
SMILESC#CCn1/c(=N/S(=O)(=O)c2ccc(C)cc2)sc2cccc(F)c21
InChIInChI=1S/C17H13FN2O2S2/c1-3-11-20-16-14(18)5-4-6-15(16)23-17(20)19-24(21,22)13-9-7-12(2)8-10-13/h1,4-10H,11H2,2H3/b19-17-
InChIKeyAGLTWWOLKPHSMP-ZPHPHTNESA-N
XLogP3.07
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849607
(NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937240
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849637
4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40892068
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40849360
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849522
methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16937681
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43945863
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324238
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopentanecarboxamide
CID 43945329
methyl 4-[(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 5139423
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide
CID 43945349

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide?
The IUPAC name of (NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide (CID 16937296) is (NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for (NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for (NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide is C#CCn1/c(=N/S(=O)(=O)c2ccc(C)cc2)sc2cccc(F)c21.
What is the InChIKey of (NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide?
The InChIKey is AGLTWWOLKPHSMP-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H13FN2O2S2/c1-3-11-20-16-14(18)5-4-6-15(16)23-17(20)19-24(21,22)13-9-7-12(2)8-10-13/h1,4-10H,11H2,2H3/b19-17-.
What are the key properties of (NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide?
(NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide has a molecular weight of 360.44 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 16937296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).