2,3-dimethoxy-N-[5-[2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C21H19N5O6S4 — CID 4230985

About 2,3-dimethoxy-N-[5-[2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2,3-dimethoxy-N-[5-[2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4230985) has the molecular formula C21H19N5O6S4 and a molecular weight of 565.68 g/mol. Its IUPAC name is 2,3-dimethoxy-N-[5-[2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,3-dimethoxy-N-[5-[2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 4230985
• Molecular Formula: C21H19N5O6S4
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.02
• IUPAC Name: 2,3-dimethoxy-N-[5-[2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)s2)c1OC
• InChI: InChI=1S/C21H19N5O6S4/c1-31-14-6-4-5-12(17(14)32-2)18(28)24-20-25-26-21(35-20)33-10-16(27)23-19-22-13-8-7-11(36(3,29)30)9-15(13)34-19/h4-9H,10H2,1-3H3,(H,22,23,27)(H,24,25,28)
• InChIKey: UZMTXYBQKHKADN-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 149.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-[5-[2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2,3-dimethoxy-N-[5-[2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 4230985) is 2,3-dimethoxy-N-[5-[2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2,3-dimethoxy-N-[5-[2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2,3-dimethoxy-N-[5-[2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is COc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)s2)c1OC.

What is the InChIKey of 2,3-dimethoxy-N-[5-[2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is UZMTXYBQKHKADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O6S4/c1-31-14-6-4-5-12(17(14)32-2)18(28)24-20-25-26-21(35-20)33-10-16(27)23-19-22-13-8-7-11(36(3,29)30)9-15(13)34-19/h4-9H,10H2,1-3H3,(H,22,23,27)(H,24,25,28).

What are the key properties of 2,3-dimethoxy-N-[5-[2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

2,3-dimethoxy-N-[5-[2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 565.68 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethoxy-N-[5-[2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4230985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).