[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane

C24H38N8O8S3 — CID 172954639

About [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane

[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane (PubChem CID 172954639) has the molecular formula C24H38N8O8S3 and a molecular weight of 662.82 g/mol. Its IUPAC name is [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane.

Molecular Properties

• Compound Name: [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane
• PubChem CID: 172954639
• Molecular Formula: C24H38N8O8S3
• Molecular Weight: 662.82 g/mol
• Exact Mass: 662.20
• IUPAC Name: [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane
• SMILES: C.CC1(C)C(CC(=O)/C(=N\OCCOc2ccc(/C(N)=N/C(CN)CN)cc2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.S
• InChI: InChI=1S/C23H32N8O8S2.CH4.H2S/c1-23(2)16(21(33)31(23)39-41(34,35)36)9-18(32)19(17-12-40-22(27)29-17)30-38-8-7-37-15-5-3-13(4-6-15)20(26)28-14(10-24)11-25;;/h3-6,12,14,16H,7-11,24-25H2,1-2H3,(H2,26,28)(H2,27,29)(H,34,35,36);1H4;1H2/b30-19-
• InChIKey: OMCJQCBDIASINV-FKWBTSELSA-N
• XLogP: 0.20
• TPSA: 261.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.82
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane?

The IUPAC name of [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane (CID 172954639) is [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane.

What is the SMILES notation for [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane?

The canonical SMILES for [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane is C.CC1(C)C(CC(=O)/C(=N\OCCOc2ccc(/C(N)=N/C(CN)CN)cc2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.S.

What is the InChIKey of [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane?

The InChIKey is OMCJQCBDIASINV-FKWBTSELSA-N. The full InChI is InChI=1S/C23H32N8O8S2.CH4.H2S/c1-23(2)16(21(33)31(23)39-41(34,35)36)9-18(32)19(17-12-40-22(27)29-17)30-38-8-7-37-15-5-3-13(4-6-15)20(26)28-14(10-24)11-25;;/h3-6,12,14,16H,7-11,24-25H2,1-2H3,(H2,26,28)(H2,27,29)(H,34,35,36);1H4;1H2/b30-19-;;.

What are the key properties of [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane?

[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane has a molecular weight of 662.82 g/mol, XLogP of 0.20, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane is sourced from PubChem (CID 172954639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).