benzhydryl (6R)-3-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C70H51Cl2N5O7S4 — CID 173278537

About benzhydryl (6R)-3-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-3-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173278537) has the molecular formula C70H51Cl2N5O7S4 and a molecular weight of 1273.38 g/mol. Its IUPAC name is benzhydryl (6R)-3-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173278537
• Molecular Formula: C70H51Cl2N5O7S4
• Molecular Weight: 1273.38 g/mol
• Exact Mass: 1271.20
• IUPAC Name: benzhydryl (6R)-3-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: O=C(NC1C(=O)N2CC(Sc3sc4ccoc4c(=O)c3Cl)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)sc1Cl
• InChI: InChI=1S/C70H51Cl2N5O7S4/c71-54-58(78)60-53(41-42-82-60)86-65(54)88-68(66(81)83-59(45-25-9-1-10-26-45)46-27-11-2-12-28-46)43-77-63(80)57(64(77)85-44-68)73-62(79)56(76-84-70(50-35-19-6-20-36-50,51-37-21-7-22-38-51)52-39-23-8-24-40-52)55-61(72)87-67(74-55)75-69(47-29-13-3-14-30-47,48-31-15-4-16-32-48)49-33-17-5-18-34-49/h1-42,57,59,64H,43-44H2,(H,73,79)(H,74,75)/t57?,64-,68?/m1/s1
• InChIKey: JYXPIPZZKXEMTC-IKUUUDRLSA-N
• XLogP: 15.00
• TPSA: 152.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.38
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-3-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173278537) is benzhydryl (6R)-3-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is O=C(NC1C(=O)N2CC(Sc3sc4ccoc4c(=O)c3Cl)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)sc1Cl.

What is the InChIKey of benzhydryl (6R)-3-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is JYXPIPZZKXEMTC-IKUUUDRLSA-N. The full InChI is InChI=1S/C70H51Cl2N5O7S4/c71-54-58(78)60-53(41-42-82-60)86-65(54)88-68(66(81)83-59(45-25-9-1-10-26-45)46-27-11-2-12-28-46)43-77-63(80)57(64(77)85-44-68)73-62(79)56(76-84-70(50-35-19-6-20-36-50,51-37-21-7-22-38-51)52-39-23-8-24-40-52)55-61(72)87-67(74-55)75-69(47-29-13-3-14-30-47,48-31-15-4-16-32-48)49-33-17-5-18-34-49/h1-42,57,59,64H,43-44H2,(H,73,79)(H,74,75)/t57?,64-,68?/m1/s1.

What are the key properties of benzhydryl (6R)-3-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R)-3-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 1273.38 g/mol, XLogP of 15.00, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173278537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).