N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide

C21H24ClN3O3S3 — CID 121055487

About N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide

N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide (PubChem CID 121055487) has the molecular formula C21H24ClN3O3S3 and a molecular weight of 498.10 g/mol. Its IUPAC name is N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
• PubChem CID: 121055487
• Molecular Formula: C21H24ClN3O3S3
• Molecular Weight: 498.10 g/mol
• Exact Mass: 497.07
• IUPAC Name: N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
• SMILES: CSCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C(C)C)cc2)sc2cc(Cl)ccc21
• InChI: InChI=1S/C21H24ClN3O3S3/c1-14(2)24(3)31(27,28)17-8-5-15(6-9-17)20(26)23-21-25(11-12-29-4)18-10-7-16(22)13-19(18)30-21/h5-10,13-14H,11-12H2,1-4H3/b23-21-
• InChIKey: VRURWUGOQUGGRM-LNVKXUELSA-N
• XLogP: 4.49
• TPSA: 71.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.10
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide?

The IUPAC name of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide (CID 121055487) is N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide.

What is the SMILES notation for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide?

The canonical SMILES for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide is CSCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C(C)C)cc2)sc2cc(Cl)ccc21.

What is the InChIKey of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide?

The InChIKey is VRURWUGOQUGGRM-LNVKXUELSA-N. The full InChI is InChI=1S/C21H24ClN3O3S3/c1-14(2)24(3)31(27,28)17-8-5-15(6-9-17)20(26)23-21-25(11-12-29-4)18-10-7-16(22)13-19(18)30-21/h5-10,13-14H,11-12H2,1-4H3/b23-21-.

What are the key properties of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide?

N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide has a molecular weight of 498.10 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 121055487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).