[1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium

C20H25F4N8O4S+ — CID 143551857

About [1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium

[1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium (PubChem CID 143551857) has the molecular formula C20H25F4N8O4S+ and a molecular weight of 549.53 g/mol. Its IUPAC name is [1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium.

Molecular Properties

• Compound Name: [1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium
• PubChem CID: 143551857
• Molecular Formula: C20H25F4N8O4S+
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.17
• IUPAC Name: [1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)/N=C(/N)SC(=[NH2+])C(F)(F)F)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C20H24F4N8O4S/c1-11(33)27-9-13-10-31(19(35)36-13)12-2-3-15(14(21)8-12)30-5-4-28-32(7-6-30)18(34)29-17(26)37-16(25)20(22,23)24/h2-3,8,13,25,28H,4-7,9-10H2,1H3,(H,27,33)(H2,26,29,34)/p+1/t13-/m0/s1
• InChIKey: VXRNJUZXPUUHSD-ZDUSSCGKSA-O
• XLogP: -0.20
• TPSA: 158.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium?

The IUPAC name of [1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium (CID 143551857) is [1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium.

What is the SMILES notation for [1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium?

The canonical SMILES for [1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium is CC(=O)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)/N=C(/N)SC(=[NH2+])C(F)(F)F)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of [1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium?

The InChIKey is VXRNJUZXPUUHSD-ZDUSSCGKSA-O. The full InChI is InChI=1S/C20H24F4N8O4S/c1-11(33)27-9-13-10-31(19(35)36-13)12-2-3-15(14(21)8-12)30-5-4-28-32(7-6-30)18(34)29-17(26)37-16(25)20(22,23)24/h2-3,8,13,25,28H,4-7,9-10H2,1H3,(H,27,33)(H2,26,29,34)/p+1/t13-/m0/s1.

What are the key properties of [1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium?

[1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium has a molecular weight of 549.53 g/mol, XLogP of -0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium is sourced from PubChem (CID 143551857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).