benzhydryl (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C44H36F3N5O8S3 — CID 54409132

About benzhydryl (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54409132) has the molecular formula C44H36F3N5O8S3 and a molecular weight of 915.99 g/mol. Its IUPAC name is benzhydryl (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54409132
• Molecular Formula: C44H36F3N5O8S3
• Molecular Weight: 915.99 g/mol
• Exact Mass: 915.17
• IUPAC Name: benzhydryl (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CSCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOCC(=O)OC(c3ccccc3)c3ccccc3)c3csc(NC(=O)C(F)(F)F)n3)[C@@H]2SC1
• InChI: InChI=1S/C44H36F3N5O8S3/c1-61-23-30-24-62-40-34(39(55)52(40)35(30)41(56)60-37(28-18-10-4-11-19-28)29-20-12-5-13-21-29)49-38(54)33(31-25-63-43(48-31)50-42(57)44(45,46)47)51-58-22-32(53)59-36(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-21,25,34,36-37,40H,22-24H2,1H3,(H,49,54)(H,48,50,57)/t34?,40-/m0/s1
• InChIKey: VSWCMNFQAPOGFX-DMYWMIMISA-N
• XLogP: 7.05
• TPSA: 165.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.99
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54409132) is benzhydryl (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CSCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOCC(=O)OC(c3ccccc3)c3ccccc3)c3csc(NC(=O)C(F)(F)F)n3)[C@@H]2SC1.

What is the InChIKey of benzhydryl (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VSWCMNFQAPOGFX-DMYWMIMISA-N. The full InChI is InChI=1S/C44H36F3N5O8S3/c1-61-23-30-24-62-40-34(39(55)52(40)35(30)41(56)60-37(28-18-10-4-11-19-28)29-20-12-5-13-21-29)49-38(54)33(31-25-63-43(48-31)50-42(57)44(45,46)47)51-58-22-32(53)59-36(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-21,25,34,36-37,40H,22-24H2,1H3,(H,49,54)(H,48,50,57)/t34?,40-/m0/s1.

What are the key properties of benzhydryl (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 915.99 g/mol, XLogP of 7.05, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54409132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).