(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide

C24H31N5O6S3 — CID 59285024

About (2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide

(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide (PubChem CID 59285024) has the molecular formula C24H31N5O6S3 and a molecular weight of 581.74 g/mol. Its IUPAC name is (2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide.

Molecular Properties

• Compound Name: (2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide
• PubChem CID: 59285024
• Molecular Formula: C24H31N5O6S3
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.14
• IUPAC Name: (2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide
• SMILES: O=C(Nc1ncc(CN2CCS(=O)(=O)CC2)s1)/C(=N/N1CCCC1)c1ccc(S(=O)(=O)[C@H]2CCOC2)cc1
• InChI: InChI=1S/C24H31N5O6S3/c30-23(26-24-25-15-19(36-24)16-28-10-13-37(31,32)14-11-28)22(27-29-8-1-2-9-29)18-3-5-20(6-4-18)38(33,34)21-7-12-35-17-21/h3-6,15,21H,1-2,7-14,16-17H2,(H,25,26,30)/b27-22+/t21-/m0/s1
• InChIKey: XOCJBOZBMZTKPQ-SLYKPICWSA-N
• XLogP: 1.37
• TPSA: 138.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide?

The IUPAC name of (2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide (CID 59285024) is (2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide.

What is the SMILES notation for (2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide?

The canonical SMILES for (2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide is O=C(Nc1ncc(CN2CCS(=O)(=O)CC2)s1)/C(=N/N1CCCC1)c1ccc(S(=O)(=O)[C@H]2CCOC2)cc1.

What is the InChIKey of (2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide?

The InChIKey is XOCJBOZBMZTKPQ-SLYKPICWSA-N. The full InChI is InChI=1S/C24H31N5O6S3/c30-23(26-24-25-15-19(36-24)16-28-10-13-37(31,32)14-11-28)22(27-29-8-1-2-9-29)18-3-5-20(6-4-18)38(33,34)21-7-12-35-17-21/h3-6,15,21H,1-2,7-14,16-17H2,(H,25,26,30)/b27-22+/t21-/m0/s1.

What are the key properties of (2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide?

(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide has a molecular weight of 581.74 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide is sourced from PubChem (CID 59285024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).