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

C17H16Cl2N2OS3 — CID 30680520

IUPAC2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
SMILESCSCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(C)c(C)cc21
InChIInChI=1S/C17H16Cl2N2OS3/c1-9-6-12-13(7-10(9)2)24-17(21(12)4-5-23-3)20-16(22)11-8-14(18)25-15(11)19/h6-8H,4-5H2,1-3H3/b20-17-
InChIKeyATRSVQQJTDMDER-JZJYNLBNSA-N
MW431.44 g/mol
LogP5.79
Rot. Bonds4

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

2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide (PubChem CID 30680520) has the molecular formula C17H16Cl2N2OS3 and a molecular weight of 431.44 g/mol. Its IUPAC name is 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
PubChem CID30680520
Molecular FormulaC17H16Cl2N2OS3
Molecular Weight431.44 g/mol
Exact Mass429.98
IUPAC Name2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
SMILESCSCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(C)c(C)cc21
InChIInChI=1S/C17H16Cl2N2OS3/c1-9-6-12-13(7-10(9)2)24-17(21(12)4-5-23-3)20-16(22)11-8-14(18)25-15(11)19/h6-8H,4-5H2,1-3H3/b20-17-
InChIKeyATRSVQQJTDMDER-JZJYNLBNSA-N
XLogP5.79
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 41124703
2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680515
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide
CID 30680534
2,5-dichloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 40951395
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide
CID 41124563
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
CID 41125875
2-methoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 40699936
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 30680540
2,4-dichloro-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979791
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4564753
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide
CID 41148456
2,4-dimethyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
CID 40700060

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide (CID 30680520) is 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide is CSCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)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]thiophene-3-carboxamide?
The InChIKey is ATRSVQQJTDMDER-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H16Cl2N2OS3/c1-9-6-12-13(7-10(9)2)24-17(21(12)4-5-23-3)20-16(22)11-8-14(18)25-15(11)19/h6-8H,4-5H2,1-3H3/b20-17-.
What are the key properties of 2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]thiophene-3-carboxamide is sourced from PubChem (CID 30680520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).