N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide

C17H17FN2O4S2 — CID 40892157

IUPACN-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
SMILESCCn1c(=NS(=O)(=O)c2ccc(F)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C17H17FN2O4S2/c1-4-20-15-13(23-2)9-10-14(24-3)16(15)25-17(20)19-26(21,22)12-7-5-11(18)6-8-12/h5-10H,4H2,1-3H3
InChIKeyXAQGZKCRJWAVSX-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.17
Rot. Bonds5

About N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide

N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide (PubChem CID 40892157) has the molecular formula C17H17FN2O4S2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
PubChem CID40892157
Molecular FormulaC17H17FN2O4S2
Molecular Weight396.47 g/mol
Exact Mass396.06
IUPAC NameN-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
SMILESCCn1c(=NS(=O)(=O)c2ccc(F)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C17H17FN2O4S2/c1-4-20-15-13(23-2)9-10-14(24-3)16(15)25-17(20)19-26(21,22)12-7-5-11(18)6-8-12/h5-10H,4H2,1-3H3
InChIKeyXAQGZKCRJWAVSX-UHFFFAOYSA-N
XLogP3.17
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849507
ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16937831
(NZ)-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937383
(NZ)-N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937204
(NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937209
methyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16936981
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
CID 40892134
(NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide
CID 16937965
(NZ)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937519
(NZ)-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
CID 16937802
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862026
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891775

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide (CID 40892157) is N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide is CCn1c(=NS(=O)(=O)c2ccc(F)cc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide?
The InChIKey is XAQGZKCRJWAVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4S2/c1-4-20-15-13(23-2)9-10-14(24-3)16(15)25-17(20)19-26(21,22)12-7-5-11(18)6-8-12/h5-10H,4H2,1-3H3.
What are the key properties of N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide?
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 40892157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).