dimethyl 5-[[(6R)-2-(2,5-dimethoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate

C23H23N3O8S — CID 135884658

About dimethyl 5-[[(6R)-2-(2,5-dimethoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(6R)-2-(2,5-dimethoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 135884658) has the molecular formula C23H23N3O8S and a molecular weight of 501.52 g/mol. Its IUPAC name is dimethyl 5-[[(6R)-2-(2,5-dimethoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[(6R)-2-(2,5-dimethoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 135884658
• Molecular Formula: C23H23N3O8S
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.12
• IUPAC Name: dimethyl 5-[[(6R)-2-(2,5-dimethoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(NC(=O)[C@H]2CC(=O)N/C(=N/c3cc(OC)ccc3OC)S2)cc(C(=O)OC)c1
• InChI: InChI=1S/C23H23N3O8S/c1-31-15-5-6-17(32-2)16(10-15)25-23-26-19(27)11-18(35-23)20(28)24-14-8-12(21(29)33-3)7-13(9-14)22(30)34-4/h5-10,18H,11H2,1-4H3,(H,24,28)(H,25,26,27)/t18-/m1/s1
• InChIKey: CRSCQZBANANOIQ-GOSISDBHSA-N
• XLogP: 2.52
• TPSA: 141.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(6R)-2-(2,5-dimethoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[(6R)-2-(2,5-dimethoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate (CID 135884658) is dimethyl 5-[[(6R)-2-(2,5-dimethoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[(6R)-2-(2,5-dimethoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[(6R)-2-(2,5-dimethoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)[C@H]2CC(=O)N/C(=N/c3cc(OC)ccc3OC)S2)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[[(6R)-2-(2,5-dimethoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is CRSCQZBANANOIQ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23N3O8S/c1-31-15-5-6-17(32-2)16(10-15)25-23-26-19(27)11-18(35-23)20(28)24-14-8-12(21(29)33-3)7-13(9-14)22(30)34-4/h5-10,18H,11H2,1-4H3,(H,24,28)(H,25,26,27)/t18-/m1/s1.

What are the key properties of dimethyl 5-[[(6R)-2-(2,5-dimethoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate?

dimethyl 5-[[(6R)-2-(2,5-dimethoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 501.52 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[(6R)-2-(2,5-dimethoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 135884658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).