N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide

C20H21FN2O3S3 — CID 41125896

IUPACN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
SMILESCSCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(F)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H21FN2O3S3/c1-13-10-17-18(11-14(13)2)28-20(23(17)8-9-27-3)22-19(24)12-29(25,26)16-6-4-15(21)5-7-16/h4-7,10-11H,8-9,12H2,1-3H3/b22-20-
InChIKeyKZFLYXSIWDKQDH-XDOYNYLZSA-N
MW452.60 g/mol
LogP3.72
Rot. Bonds6

About N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide

N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide (PubChem CID 41125896) has the molecular formula C20H21FN2O3S3 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
PubChem CID41125896
Molecular FormulaC20H21FN2O3S3
Molecular Weight452.60 g/mol
Exact Mass452.07
IUPAC NameN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
SMILESCSCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(F)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H21FN2O3S3/c1-13-10-17-18(11-14(13)2)28-20(23(17)8-9-27-3)22-19(24)12-29(25,26)16-6-4-15(21)5-7-16/h4-7,10-11H,8-9,12H2,1-3H3/b22-20-
InChIKeyKZFLYXSIWDKQDH-XDOYNYLZSA-N
XLogP3.72
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
CID 41124735
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide
CID 41125901
ethyl 2-[2-[2-(4-fluorophenyl)sulfonylacetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102528
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
2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 40697652
3-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102095
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfonylpropanamide
CID 41125993
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524950
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfonylacetamide
CID 43984697
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide
CID 41126019

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide?
The IUPAC name of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide (CID 41125896) is N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide.
What is the SMILES notation for N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide?
The canonical SMILES for N-[5,6-dimethyl-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(C)c(C)cc21.
What is the InChIKey of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide?
The InChIKey is KZFLYXSIWDKQDH-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21FN2O3S3/c1-13-10-17-18(11-14(13)2)28-20(23(17)8-9-27-3)22-19(24)12-29(25,26)16-6-4-15(21)5-7-16/h4-7,10-11H,8-9,12H2,1-3H3/b22-20-.
What are the key properties of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide?
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide has a molecular weight of 452.60 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide is sourced from PubChem (CID 41125896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).