(3Z)-1-[(4-methylphenyl)methyl]-2,2-dioxo-3-[[[(2R)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one

C20H22N2O4S2 — CID 92692463

About (3Z)-1-[(4-methylphenyl)methyl]-2,2-dioxo-3-[[[(2R)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one

(3Z)-1-[(4-methylphenyl)methyl]-2,2-dioxo-3-[[[(2R)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one (PubChem CID 92692463) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (3Z)-1-[(4-methylphenyl)methyl]-2,2-dioxo-3-[[[(2R)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one.

Molecular Properties

• Compound Name: (3Z)-1-[(4-methylphenyl)methyl]-2,2-dioxo-3-[[[(2R)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one
• PubChem CID: 92692463
• Molecular Formula: C20H22N2O4S2
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.10
• IUPAC Name: (3Z)-1-[(4-methylphenyl)methyl]-2,2-dioxo-3-[[[(2R)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one
• SMILES: Cc1ccc(CN2c3ccsc3C(=O)/C(=C/NC[C@H]3CCCO3)S2(=O)=O)cc1
• InChI: InChI=1S/C20H22N2O4S2/c1-14-4-6-15(7-5-14)13-22-17-8-10-27-20(17)19(23)18(28(22,24)25)12-21-11-16-3-2-9-26-16/h4-8,10,12,16,21H,2-3,9,11,13H2,1H3/b18-12-/t16-/m1/s1
• InChIKey: IAPCZWFDYIMFIC-UWCCDQBKSA-N
• XLogP: 3.20
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(4-methylphenyl)methyl]-2,2-dioxo-3-[[[(2R)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one?

The IUPAC name of (3Z)-1-[(4-methylphenyl)methyl]-2,2-dioxo-3-[[[(2R)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one (CID 92692463) is (3Z)-1-[(4-methylphenyl)methyl]-2,2-dioxo-3-[[[(2R)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one.

What is the SMILES notation for (3Z)-1-[(4-methylphenyl)methyl]-2,2-dioxo-3-[[[(2R)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one?

The canonical SMILES for (3Z)-1-[(4-methylphenyl)methyl]-2,2-dioxo-3-[[[(2R)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one is Cc1ccc(CN2c3ccsc3C(=O)/C(=C/NC[C@H]3CCCO3)S2(=O)=O)cc1.

What is the InChIKey of (3Z)-1-[(4-methylphenyl)methyl]-2,2-dioxo-3-[[[(2R)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one?

The InChIKey is IAPCZWFDYIMFIC-UWCCDQBKSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-14-4-6-15(7-5-14)13-22-17-8-10-27-20(17)19(23)18(28(22,24)25)12-21-11-16-3-2-9-26-16/h4-8,10,12,16,21H,2-3,9,11,13H2,1H3/b18-12-/t16-/m1/s1.

What are the key properties of (3Z)-1-[(4-methylphenyl)methyl]-2,2-dioxo-3-[[[(2R)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one?

(3Z)-1-[(4-methylphenyl)methyl]-2,2-dioxo-3-[[[(2R)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one has a molecular weight of 418.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[(4-methylphenyl)methyl]-2,2-dioxo-3-[[[(2R)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 92692463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).