N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide

C17H15FN2O3S2 — CID 40891880

IUPACN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
SMILESC=CCn1c(=NS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)ccc21
InChIInChI=1S/C17H15FN2O3S2/c1-3-10-20-15-9-4-12(18)11-16(15)24-17(20)19-25(21,22)14-7-5-13(23-2)6-8-14/h3-9,11H,1,10H2,2H3
InChIKeyCLTOBWUOEQXPJA-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.33
Rot. Bonds5

About N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide

N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide (PubChem CID 40891880) has the molecular formula C17H15FN2O3S2 and a molecular weight of 378.45 g/mol. Its IUPAC name is N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
PubChem CID40891880
Molecular FormulaC17H15FN2O3S2
Molecular Weight378.45 g/mol
Exact Mass378.05
IUPAC NameN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
SMILESC=CCn1c(=NS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)ccc21
InChIInChI=1S/C17H15FN2O3S2/c1-3-10-20-15-9-4-12(18)11-16(15)24-17(20)19-25(21,22)14-7-5-13(23-2)6-8-14/h3-9,11H,1,10H2,2H3
InChIKeyCLTOBWUOEQXPJA-UHFFFAOYSA-N
XLogP3.33
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide (CID 40891880) is N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide is C=CCn1c(=NS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide?
The InChIKey is CLTOBWUOEQXPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S2/c1-3-10-20-15-9-4-12(18)11-16(15)24-17(20)19-25(21,22)14-7-5-13(23-2)6-8-14/h3-9,11H,1,10H2,2H3.
What are the key properties of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide?
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 40891880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).