N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide

C18H16F2N2O3S3 — CID 41124735

IUPACN-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
SMILESCSCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(F)cc2)sc2cc(F)ccc21
InChIInChI=1S/C18H16F2N2O3S3/c1-26-9-8-22-15-7-4-13(20)10-16(15)27-18(22)21-17(23)11-28(24,25)14-5-2-12(19)3-6-14/h2-7,10H,8-9,11H2,1H3/b21-18-
InChIKeyOCYNZFCRPVAIPI-UZYVYHOESA-N
MW442.53 g/mol
LogP3.25
Rot. Bonds6

About N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide

N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide (PubChem CID 41124735) has the molecular formula C18H16F2N2O3S3 and a molecular weight of 442.53 g/mol. Its IUPAC name is N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
PubChem CID41124735
Molecular FormulaC18H16F2N2O3S3
Molecular Weight442.53 g/mol
Exact Mass442.03
IUPAC NameN-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
SMILESCSCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(F)cc2)sc2cc(F)ccc21
InChIInChI=1S/C18H16F2N2O3S3/c1-26-9-8-22-15-7-4-13(20)10-16(15)27-18(22)21-17(23)11-28(24,25)14-5-2-12(19)3-6-14/h2-7,10H,8-9,11H2,1H3/b21-18-
InChIKeyOCYNZFCRPVAIPI-UZYVYHOESA-N
XLogP3.25
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
CID 41125896
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide
CID 41124577
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide
CID 41124574
2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41124876
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfonylacetamide
CID 43984697
2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125261
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41125491
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfonylpropanamide
CID 41125993
2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 41124703
4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41124867
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide
CID 41126019
2-(benzenesulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16799806

Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide?
The IUPAC name of N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide (CID 41124735) is N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide.
What is the SMILES notation for N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide?
The canonical SMILES for N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide is CSCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(F)cc2)sc2cc(F)ccc21.
What is the InChIKey of N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide?
The InChIKey is OCYNZFCRPVAIPI-UZYVYHOESA-N. The full InChI is InChI=1S/C18H16F2N2O3S3/c1-26-9-8-22-15-7-4-13(20)10-16(15)27-18(22)21-17(23)11-28(24,25)14-5-2-12(19)3-6-14/h2-7,10H,8-9,11H2,1H3/b21-18-.
What are the key properties of N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide?
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide has a molecular weight of 442.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide is sourced from PubChem (CID 41124735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).