5-[[2-(4-chlorophenyl)sulfanyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H20ClN3O3S3 — CID 3356076

About 5-[[2-(4-chlorophenyl)sulfanyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(4-chlorophenyl)sulfanyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3356076) has the molecular formula C27H20ClN3O3S3 and a molecular weight of 566.13 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenyl)sulfanyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(4-chlorophenyl)sulfanyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3356076
• Molecular Formula: C27H20ClN3O3S3
• Molecular Weight: 566.13 g/mol
• Exact Mass: 565.04
• IUPAC Name: 5-[[2-(4-chlorophenyl)sulfanyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)C(=Cc3c(Sc4ccc(Cl)cc4)nc4ccc(C)cn4c3=O)SC2=S)cc1
• InChI: InChI=1S/C27H20ClN3O3S3/c1-16-3-12-23-29-24(36-20-10-6-18(28)7-11-20)21(25(32)30(23)14-16)13-22-26(33)31(27(35)37-22)15-17-4-8-19(34-2)9-5-17/h3-14H,15H2,1-2H3
• InChIKey: UZAMXQVTHIPUIL-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 63.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.13
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenyl)sulfanyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(4-chlorophenyl)sulfanyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3356076) is 5-[[2-(4-chlorophenyl)sulfanyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-(4-chlorophenyl)sulfanyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-(4-chlorophenyl)sulfanyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)C(=Cc3c(Sc4ccc(Cl)cc4)nc4ccc(C)cn4c3=O)SC2=S)cc1.

What is the InChIKey of 5-[[2-(4-chlorophenyl)sulfanyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UZAMXQVTHIPUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O3S3/c1-16-3-12-23-29-24(36-20-10-6-18(28)7-11-20)21(25(32)30(23)14-16)13-22-26(33)31(27(35)37-22)15-17-4-8-19(34-2)9-5-17/h3-14H,15H2,1-2H3.

What are the key properties of 5-[[2-(4-chlorophenyl)sulfanyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-(4-chlorophenyl)sulfanyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 566.13 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(4-chlorophenyl)sulfanyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3356076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).