N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide

C21H22N2O5S3 — CID 41148461

About N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide

N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide (PubChem CID 41148461) has the molecular formula C21H22N2O5S3 and a molecular weight of 478.62 g/mol. Its IUPAC name is N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide
• PubChem CID: 41148461
• Molecular Formula: C21H22N2O5S3
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.07
• IUPAC Name: N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide
• SMILES: CSCCn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C21H22N2O5S3/c1-13(2)31(25,26)15-6-4-5-14(9-15)20(24)22-21-23(7-8-29-3)16-10-17-18(28-12-27-17)11-19(16)30-21/h4-6,9-11,13H,7-8,12H2,1-3H3/b22-21-
• InChIKey: ATSSUMCNUVXMRQ-DQRAZIAOSA-N
• XLogP: 3.72
• TPSA: 86.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide?

The IUPAC name of N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide (CID 41148461) is N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide.

What is the SMILES notation for N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide?

The canonical SMILES for N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide is CSCCn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc3c(cc21)OCO3.

What is the InChIKey of N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide?

The InChIKey is ATSSUMCNUVXMRQ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O5S3/c1-13(2)31(25,26)15-6-4-5-14(9-15)20(24)22-21-23(7-8-29-3)16-10-17-18(28-12-27-17)11-19(16)30-21/h4-6,9-11,13H,7-8,12H2,1-3H3/b22-21-.

What are the key properties of N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide?

N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide has a molecular weight of 478.62 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 41148461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).