(5Z)-3-[(2R)-butan-2-yl]-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H31N5O3S2 — CID 98145317

About (5Z)-3-[(2R)-butan-2-yl]-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[(2R)-butan-2-yl]-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 98145317) has the molecular formula C28H31N5O3S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is (5Z)-3-[(2R)-butan-2-yl]-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(2R)-butan-2-yl]-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 98145317
• Molecular Formula: C28H31N5O3S2
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.19
• IUPAC Name: (5Z)-3-[(2R)-butan-2-yl]-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCN(c4ccccc4OC)CC3)nc3ccc(C)cn3c2=O)SC1=S
• InChI: InChI=1S/C28H31N5O3S2/c1-5-19(3)33-27(35)23(38-28(33)37)16-20-25(29-24-11-10-18(2)17-32(24)26(20)34)31-14-12-30(13-15-31)21-8-6-7-9-22(21)36-4/h6-11,16-17,19H,5,12-15H2,1-4H3/b23-16-/t19-/m1/s1
• InChIKey: JGPXLHXYGTUGOU-CCQQXMDGSA-N
• XLogP: 4.34
• TPSA: 70.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[(2R)-butan-2-yl]-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[(2R)-butan-2-yl]-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 98145317) is (5Z)-3-[(2R)-butan-2-yl]-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-[(2R)-butan-2-yl]-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCN(c4ccccc4OC)CC3)nc3ccc(C)cn3c2=O)SC1=S.

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

The InChIKey is JGPXLHXYGTUGOU-CCQQXMDGSA-N. The full InChI is InChI=1S/C28H31N5O3S2/c1-5-19(3)33-27(35)23(38-28(33)37)16-20-25(29-24-11-10-18(2)17-32(24)26(20)34)31-14-12-30(13-15-31)21-8-6-7-9-22(21)36-4/h6-11,16-17,19H,5,12-15H2,1-4H3/b23-16-/t19-/m1/s1.

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

(5Z)-3-[(2R)-butan-2-yl]-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 549.72 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2R)-butan-2-yl]-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 98145317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).