3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide

C19H20N2O4S3 — CID 41125506

About 3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide

3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 41125506) has the molecular formula C19H20N2O4S3 and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 41125506
• Molecular Formula: C19H20N2O4S3
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.06
• IUPAC Name: 3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: COc1cccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2CCSC)c1
• InChI: InChI=1S/C19H20N2O4S3/c1-25-14-6-4-5-13(11-14)18(22)20-19-21(9-10-26-2)16-8-7-15(28(3,23)24)12-17(16)27-19/h4-8,11-12H,9-10H2,1-3H3/b20-19-
• InChIKey: FMDCQNSTZHQHHP-VXPUYCOJSA-N
• XLogP: 3.22
• TPSA: 77.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide (CID 41125506) is 3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide is COc1cccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2CCSC)c1.

What is the InChIKey of 3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is FMDCQNSTZHQHHP-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N2O4S3/c1-25-14-6-4-5-13(11-14)18(22)20-19-21(9-10-26-2)16-8-7-15(28(3,23)24)12-17(16)27-19/h4-8,11-12H,9-10H2,1-3H3/b20-19-.

What are the key properties of 3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?

3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 436.58 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 41125506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).