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

C21H24N4O3S2 — CID 92521364

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

(5Z)-3-[(2S)-butan-2-yl]-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 92521364) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (5Z)-3-[(2S)-butan-2-yl]-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(2S)-butan-2-yl]-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 92521364
• Molecular Formula: C21H24N4O3S2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.13
• IUPAC Name: (5Z)-3-[(2S)-butan-2-yl]-5-[(7-methyl-2-morpholin-4-yl-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(N3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S
• InChI: InChI=1S/C21H24N4O3S2/c1-4-14(3)25-20(27)16(30-21(25)29)11-15-18(23-7-9-28-10-8-23)22-17-6-5-13(2)12-24(17)19(15)26/h5-6,11-12,14H,4,7-10H2,1-3H3/b16-11-/t14-/m0/s1
• InChIKey: NKLSNGIPCJHQKA-HNDQUVLASA-N
• XLogP: 2.84
• TPSA: 67.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	2.84
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 (5Z)-3-[(2S)-butan-2-yl]-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[(2S)-butan-2-yl]-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 92521364) is (5Z)-3-[(2S)-butan-2-yl]-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-[(2S)-butan-2-yl]-5-[(7-methyl-2-morpholin-4-yl-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(N3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S.

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

The InChIKey is NKLSNGIPCJHQKA-HNDQUVLASA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-4-14(3)25-20(27)16(30-21(25)29)11-15-18(23-7-9-28-10-8-23)22-17-6-5-13(2)12-24(17)19(15)26/h5-6,11-12,14H,4,7-10H2,1-3H3/b16-11-/t14-/m0/s1.

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

(5Z)-3-[(2S)-butan-2-yl]-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 444.58 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2S)-butan-2-yl]-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 92521364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).