N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide

C19H19ClN2OS2 — CID 41124563

IUPACN-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide
SMILESCSCCn1/c(=N/C(=O)c2cc(C)ccc2C)sc2cc(Cl)ccc21
InChIInChI=1S/C19H19ClN2OS2/c1-12-4-5-13(2)15(10-12)18(23)21-19-22(8-9-24-3)16-7-6-14(20)11-17(16)25-19/h4-7,10-11H,8-9H2,1-3H3/b21-19-
InChIKeyRRNQBCCXAGWDPL-VZCXRCSSSA-N
MW390.96 g/mol
LogP5.08
Rot. Bonds4

About N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide

N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide (PubChem CID 41124563) has the molecular formula C19H19ClN2OS2 and a molecular weight of 390.96 g/mol. Its IUPAC name is N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide
PubChem CID41124563
Molecular FormulaC19H19ClN2OS2
Molecular Weight390.96 g/mol
Exact Mass390.06
IUPAC NameN-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide
SMILESCSCCn1/c(=N/C(=O)c2cc(C)ccc2C)sc2cc(Cl)ccc21
InChIInChI=1S/C19H19ClN2OS2/c1-12-4-5-13(2)15(10-12)18(23)21-19-22(8-9-24-3)16-7-6-14(20)11-17(16)25-19/h4-7,10-11H,8-9H2,1-3H3/b21-19-
InChIKeyRRNQBCCXAGWDPL-VZCXRCSSSA-N
XLogP5.08
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.96
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680515
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 30680270
4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680244
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide
CID 41124574
2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124888
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680274
2,5-dichloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680555
2-methoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 40699936
2,5-dichloro-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983980
2-(2,4-dichlorophenoxy)-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41124805
2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 30680520
2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 41124703

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide?
The IUPAC name of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide (CID 41124563) is N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide.
What is the SMILES notation for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide?
The canonical SMILES for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide is CSCCn1/c(=N/C(=O)c2cc(C)ccc2C)sc2cc(Cl)ccc21.
What is the InChIKey of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide?
The InChIKey is RRNQBCCXAGWDPL-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19ClN2OS2/c1-12-4-5-13(2)15(10-12)18(23)21-19-22(8-9-24-3)16-7-6-14(20)11-17(16)25-19/h4-7,10-11H,8-9H2,1-3H3/b21-19-.
What are the key properties of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide?
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide has a molecular weight of 390.96 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide is sourced from PubChem (CID 41124563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).