(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C21H16N2O4S2 — CID 2502027

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 2502027) has the molecular formula C21H16N2O4S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

• Compound Name: (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
• PubChem CID: 2502027
• Molecular Formula: C21H16N2O4S2
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.06
• IUPAC Name: (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
• SMILES: COc1ccc2c(c1)CCc1cc(C(=O)OCc3cc(=O)n4ccsc4n3)sc1-2
• InChI: InChI=1S/C21H16N2O4S2/c1-26-15-4-5-16-12(8-15)2-3-13-9-17(29-19(13)16)20(25)27-11-14-10-18(24)23-6-7-28-21(23)22-14/h4-10H,2-3,11H2,1H3
• InChIKey: MHCTWEWXPAMFFG-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 69.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?

The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 2502027) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?

The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is COc1ccc2c(c1)CCc1cc(C(=O)OCc3cc(=O)n4ccsc4n3)sc1-2.

What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?

The InChIKey is MHCTWEWXPAMFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-26-15-4-5-16-12(8-15)2-3-13-9-17(29-19(13)16)20(25)27-11-14-10-18(24)23-6-7-28-21(23)22-14/h4-10H,2-3,11H2,1H3.

What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 2502027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).