benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H25N7O6S3 — CID 10055407

About benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10055407) has the molecular formula C31H25N7O6S3 and a molecular weight of 687.79 g/mol. Its IUPAC name is benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10055407
• Molecular Formula: C31H25N7O6S3
• Molecular Weight: 687.79 g/mol
• Exact Mass: 687.10
• IUPAC Name: benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C#CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nncs3)OCC12)c1csc(N)n1
• InChI: InChI=1S/C31H25N7O6S3/c1-2-13-43-37-23(20-15-45-30(32)34-20)27(39)35-24-21-14-42-22(16-46-31-36-33-17-47-31)25(38(21)28(24)40)29(41)44-26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h1,3-12,15,17,21,24,26H,13-14,16H2,(H2,32,34)(H,35,39)/b37-23-
• InChIKey: QBHRWCRFMNCRPG-RHKOWXKBSA-N
• XLogP: 2.99
• TPSA: 171.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.79
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10055407) is benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C#CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nncs3)OCC12)c1csc(N)n1.

What is the InChIKey of benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QBHRWCRFMNCRPG-RHKOWXKBSA-N. The full InChI is InChI=1S/C31H25N7O6S3/c1-2-13-43-37-23(20-15-45-30(32)34-20)27(39)35-24-21-14-42-22(16-46-31-36-33-17-47-31)25(38(21)28(24)40)29(41)44-26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h1,3-12,15,17,21,24,26H,13-14,16H2,(H2,32,34)(H,35,39)/b37-23-.

What are the key properties of benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 687.79 g/mol, XLogP of 2.99, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10055407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).