4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide

C17H17FN2O5S3 — CID 40892187

IUPAC4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
SMILESCOCCn1c(=NS(=O)(=O)c2ccc(F)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C17H17FN2O5S3/c1-25-10-9-20-15-8-7-14(27(2,21)22)11-16(15)26-17(20)19-28(23,24)13-5-3-12(18)4-6-13/h3-8,11H,9-10H2,1-2H3
InChIKeyIOIPJEHHTBIKEK-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.18
Rot. Bonds6

About 4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide

4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide (PubChem CID 40892187) has the molecular formula C17H17FN2O5S3 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
PubChem CID40892187
Molecular FormulaC17H17FN2O5S3
Molecular Weight444.53 g/mol
Exact Mass444.03
IUPAC Name4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
SMILESCOCCn1c(=NS(=O)(=O)c2ccc(F)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C17H17FN2O5S3/c1-25-10-9-20-15-8-7-14(27(2,21)22)11-16(15)26-17(20)19-28(23,24)13-5-3-12(18)4-6-13/h3-8,11H,9-10H2,1-2H3
InChIKeyIOIPJEHHTBIKEK-UHFFFAOYSA-N
XLogP2.18
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(NZ)-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937972
4-fluoro-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892178
(NZ)-4-methoxy-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937438
2,4-difluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43938073
(NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937019
(NZ)-4-chloro-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937639
(NZ)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937341
N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40891760
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide
CID 40892005
(NZ)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937336
5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892552
(NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide
CID 16937965

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide (CID 40892187) is 4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide is COCCn1c(=NS(=O)(=O)c2ccc(F)cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide?
The InChIKey is IOIPJEHHTBIKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5S3/c1-25-10-9-20-15-8-7-14(27(2,21)22)11-16(15)26-17(20)19-28(23,24)13-5-3-12(18)4-6-13/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide?
4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide has a molecular weight of 444.53 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 40892187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).