[[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl]oxymethylidene]azanide

C25H21F3N7O3S- — CID 145236277

About [[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl]oxymethylidene]azanide

[[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl]oxymethylidene]azanide (PubChem CID 145236277) has the molecular formula C25H21F3N7O3S- and a molecular weight of 556.55 g/mol. Its IUPAC name is [[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl]oxymethylidene]azanide.

Molecular Properties

• Compound Name: [[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl]oxymethylidene]azanide
• PubChem CID: 145236277
• Molecular Formula: C25H21F3N7O3S-
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.14
• IUPAC Name: [[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl]oxymethylidene]azanide
• SMILES: [N-]=C(O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1nc(C(F)(F)F)sc1N[C@@H]1CCOC1
• InChI: InChI=1S/C25H21F3N7O3S/c26-25(27,28)23-34-18(22(39-23)31-14-10-11-37-12-14)19(29)38-24(30)35-20-21(36)32-16-9-5-4-8-15(16)17(33-20)13-6-2-1-3-7-13/h1-9,14,20,31H,10-12H2,(H2,30,35)(H,32,36)/q-1/t14-,20-/m1/s1
• InChIKey: JIFSXEAQBIXGCS-JLTOFOAXSA-N
• XLogP: 3.83
• TPSA: 145.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl]oxymethylidene]azanide?

The IUPAC name of [[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl]oxymethylidene]azanide (CID 145236277) is [[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl]oxymethylidene]azanide.

What is the SMILES notation for [[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl]oxymethylidene]azanide?

The canonical SMILES for [[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl]oxymethylidene]azanide is [N-]=C(O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1nc(C(F)(F)F)sc1N[C@@H]1CCOC1.

What is the InChIKey of [[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl]oxymethylidene]azanide?

The InChIKey is JIFSXEAQBIXGCS-JLTOFOAXSA-N. The full InChI is InChI=1S/C25H21F3N7O3S/c26-25(27,28)23-34-18(22(39-23)31-14-10-11-37-12-14)19(29)38-24(30)35-20-21(36)32-16-9-5-4-8-15(16)17(33-20)13-6-2-1-3-7-13/h1-9,14,20,31H,10-12H2,(H2,30,35)(H,32,36)/q-1/t14-,20-/m1/s1.

What are the key properties of [[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl]oxymethylidene]azanide?

[[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl]oxymethylidene]azanide has a molecular weight of 556.55 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[[(3R)-oxolan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl]oxymethylidene]azanide is sourced from PubChem (CID 145236277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).