3-[2-[5-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

C26H28N4O4S2 — CID 138571224

About 3-[2-[5-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

3-[2-[5-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 138571224) has the molecular formula C26H28N4O4S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 3-[2-[5-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[5-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
• PubChem CID: 138571224
• Molecular Formula: C26H28N4O4S2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.16
• IUPAC Name: 3-[2-[5-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
• SMILES: O=C1OCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCS(=O)(=O)CC4)cc3)s1)CC2
• InChI: InChI=1S/C26H28N4O4S2/c31-26-30(9-12-34-26)23-6-3-20-7-8-29(18-21(20)16-23)25-27-17-24(35-25)15-19-1-4-22(5-2-19)28-10-13-36(32,33)14-11-28/h1-6,16-17H,7-15,18H2
• InChIKey: DVCLKNNMALNBQV-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 83.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[2-[5-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (CID 138571224) is 3-[2-[5-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[2-[5-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[2-[5-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is O=C1OCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCS(=O)(=O)CC4)cc3)s1)CC2.

What is the InChIKey of 3-[2-[5-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?

The InChIKey is DVCLKNNMALNBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S2/c31-26-30(9-12-34-26)23-6-3-20-7-8-29(18-21(20)16-23)25-27-17-24(35-25)15-19-1-4-22(5-2-19)28-10-13-36(32,33)14-11-28/h1-6,16-17H,7-15,18H2.

What are the key properties of 3-[2-[5-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?

3-[2-[5-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 524.67 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 138571224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).