N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide

C20H19F3N2OS2 — CID 30680554

IUPACN-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESCSCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2c(C)cc(C)cc21
InChIInChI=1S/C20H19F3N2OS2/c1-12-9-13(2)17-16(10-12)25(7-8-27-3)19(28-17)24-18(26)14-5-4-6-15(11-14)20(21,22)23/h4-6,9-11H,7-8H2,1-3H3/b24-19-
InChIKeyRJBBDTROOSZSJG-CLCOLTQESA-N
MW424.51 g/mol
LogP5.44
Rot. Bonds4

About N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide

N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide (PubChem CID 30680554) has the molecular formula C20H19F3N2OS2 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
PubChem CID30680554
Molecular FormulaC20H19F3N2OS2
Molecular Weight424.51 g/mol
Exact Mass424.09
IUPAC NameN-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESCSCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2c(C)cc(C)cc21
InChIInChI=1S/C20H19F3N2OS2/c1-12-9-13(2)17-16(10-12)25(7-8-27-3)19(28-17)24-18(26)14-5-4-6-15(11-14)20(21,22)23/h4-6,9-11H,7-8H2,1-3H3/b24-19-
InChIKeyRJBBDTROOSZSJG-CLCOLTQESA-N
XLogP5.44
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide
CID 41125937
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41125927
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 41125523
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide
CID 41125981
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125933
2,5-dichloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680555
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide
CID 41126001
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide
CID 40885171
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfonylpropanamide
CID 41125993
(E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 30680558
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 40885230
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide
CID 41125957

Frequently Asked Questions

What is the IUPAC name of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide (CID 30680554) is N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide is CSCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The InChIKey is RJBBDTROOSZSJG-CLCOLTQESA-N. The full InChI is InChI=1S/C20H19F3N2OS2/c1-12-9-13(2)17-16(10-12)25(7-8-27-3)19(28-17)24-18(26)14-5-4-6-15(11-14)20(21,22)23/h4-6,9-11H,7-8H2,1-3H3/b24-19-.
What are the key properties of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide has a molecular weight of 424.51 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 30680554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).