2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide

C19H18Cl2N2OS2 — CID 30680515

IUPAC2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCSCCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(C)c(C)cc21
InChIInChI=1S/C19H18Cl2N2OS2/c1-11-8-16-17(9-12(11)2)26-19(23(16)6-7-25-3)22-18(24)14-10-13(20)4-5-15(14)21/h4-5,8-10H,6-7H2,1-3H3/b22-19-
InChIKeyKARQSTLNYDTKMX-QOCHGBHMSA-N
MW425.41 g/mol
LogP5.73
Rot. Bonds4

About 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide

2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 30680515) has the molecular formula C19H18Cl2N2OS2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID30680515
Molecular FormulaC19H18Cl2N2OS2
Molecular Weight425.41 g/mol
Exact Mass424.02
IUPAC Name2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCSCCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(C)c(C)cc21
InChIInChI=1S/C19H18Cl2N2OS2/c1-11-8-16-17(9-12(11)2)26-19(23(16)6-7-25-3)22-18(24)14-10-13(20)4-5-15(14)21/h4-5,8-10H,6-7H2,1-3H3/b22-19-
InChIKeyKARQSTLNYDTKMX-QOCHGBHMSA-N
XLogP5.73
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41048204
2,5-dichloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680555
2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 30680520
2,5-dichloro-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047770
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide
CID 41124563
2,4-dichloro-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979791
2,5-dichloro-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983980
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide
CID 30680534
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]-2-ethylsulfanylbenzamide
CID 30680270
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 30680540
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
CID 41125875

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 30680515) is 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide is CSCCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(C)c(C)cc21.
What is the InChIKey of 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is KARQSTLNYDTKMX-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H18Cl2N2OS2/c1-11-8-16-17(9-12(11)2)26-19(23(16)6-7-25-3)22-18(24)14-10-13(20)4-5-15(14)21/h4-5,8-10H,6-7H2,1-3H3/b22-19-.
What are the key properties of 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 425.41 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 30680515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).