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

C17H14F2N2O3S2 — CID 40891887

IUPACN-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
SMILESC=CCn1c(=NS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C17H14F2N2O3S2/c1-3-8-21-16-14(19)9-11(18)10-15(16)25-17(21)20-26(22,23)13-6-4-12(24-2)5-7-13/h3-7,9-10H,1,8H2,2H3
InChIKeyRTENXJYZXGAVAX-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.47
Rot. Bonds5

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

N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide (PubChem CID 40891887) has the molecular formula C17H14F2N2O3S2 and a molecular weight of 396.44 g/mol. Its IUPAC name is N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
PubChem CID40891887
Molecular FormulaC17H14F2N2O3S2
Molecular Weight396.44 g/mol
Exact Mass396.04
IUPAC NameN-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
SMILESC=CCn1c(=NS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C17H14F2N2O3S2/c1-3-8-21-16-14(19)9-11(18)10-15(16)25-17(21)20-26(22,23)13-6-4-12(24-2)5-7-13/h3-7,9-10H,1,8H2,2H3
InChIKeyRTENXJYZXGAVAX-UHFFFAOYSA-N
XLogP3.47
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937492
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324221
(NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937547
(NZ)-4-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937704
(NZ)-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937279
(NZ)-4-methoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937493
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40849401
(NZ)-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937064
methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 16937682
4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40892068
(NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937209
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849607

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide (CID 40891887) is N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide is C=CCn1c(=NS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide?
The InChIKey is RTENXJYZXGAVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O3S2/c1-3-8-21-16-14(19)9-11(18)10-15(16)25-17(21)20-26(22,23)13-6-4-12(24-2)5-7-13/h3-7,9-10H,1,8H2,2H3.
What are the key properties of N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide?
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide has a molecular weight of 396.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 40891887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).