(5Z)-3-(2-ethylhexyl)-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H29N3O2S3 — CID 6151083

About (5Z)-3-(2-ethylhexyl)-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-ethylhexyl)-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6151083) has the molecular formula C27H29N3O2S3 and a molecular weight of 523.75 g/mol. Its IUPAC name is (5Z)-3-(2-ethylhexyl)-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-ethylhexyl)-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6151083
• Molecular Formula: C27H29N3O2S3
• Molecular Weight: 523.75 g/mol
• Exact Mass: 523.14
• IUPAC Name: (5Z)-3-(2-ethylhexyl)-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCC(CC)CN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S
• InChI: InChI=1S/C27H29N3O2S3/c1-4-6-10-19(5-2)17-30-26(32)22(35-27(30)33)15-21-24(34-20-11-8-7-9-12-20)28-23-14-13-18(3)16-29(23)25(21)31/h7-9,11-16,19H,4-6,10,17H2,1-3H3/b22-15-
• InChIKey: CUNWBIFXMDPUSZ-JCMHNJIXSA-N
• XLogP: 6.57
• TPSA: 54.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.75
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5Z)-3-(2-ethylhexyl)-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-ethylhexyl)-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6151083) is (5Z)-3-(2-ethylhexyl)-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(2-ethylhexyl)-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(2-ethylhexyl)-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCC(CC)CN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S.

What is the InChIKey of (5Z)-3-(2-ethylhexyl)-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is CUNWBIFXMDPUSZ-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H29N3O2S3/c1-4-6-10-19(5-2)17-30-26(32)22(35-27(30)33)15-21-24(34-20-11-8-7-9-12-20)28-23-14-13-18(3)16-29(23)25(21)31/h7-9,11-16,19H,4-6,10,17H2,1-3H3/b22-15-.

What are the key properties of (5Z)-3-(2-ethylhexyl)-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(2-ethylhexyl)-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 523.75 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-ethylhexyl)-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6151083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).