(4-methoxyphenyl)methyl (6R)-3-[(7-fluoro-4-oxothiochromen-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C68H54FN5O8S4 — CID 173335395

About (4-methoxyphenyl)methyl (6R)-3-[(7-fluoro-4-oxothiochromen-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(4-methoxyphenyl)methyl (6R)-3-[(7-fluoro-4-oxothiochromen-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173335395) has the molecular formula C68H54FN5O8S4 and a molecular weight of 1216.47 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R)-3-[(7-fluoro-4-oxothiochromen-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R)-3-[(7-fluoro-4-oxothiochromen-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173335395
• Molecular Formula: C68H54FN5O8S4
• Molecular Weight: 1216.47 g/mol
• Exact Mass: 1215.28
• IUPAC Name: (4-methoxyphenyl)methyl (6R)-3-[(7-fluoro-4-oxothiochromen-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: COc1ccc(COC(=O)C2(CSc3cc(=O)c4ccc(F)cc4s3)CN3C(=O)C(NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@H]3S(=O)C2)cc1
• InChI: InChI=1S/C68H54FN5O8S4/c1-80-53-35-32-45(33-36-53)40-81-64(78)66(43-84-58-39-56(75)54-37-34-52(69)38-57(54)85-58)42-74-62(77)60(63(74)86(79)44-66)71-61(76)59(73-82-68(49-26-14-5-15-27-49,50-28-16-6-17-29-50)51-30-18-7-19-31-51)55-41-83-65(70-55)72-67(46-20-8-2-9-21-46,47-22-10-3-11-23-47)48-24-12-4-13-25-48/h2-39,41,60,63H,40,42-44H2,1H3,(H,70,72)(H,71,76)/t60?,63-,66?,86?/m1/s1
• InChIKey: FCOZLKDRPPTBLZ-BDKKEXBMSA-N
• XLogP: 11.92
• TPSA: 165.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.47
LogP ≤ 5	11.92
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 (4-methoxyphenyl)methyl (6R)-3-[(7-fluoro-4-oxothiochromen-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R)-3-[(7-fluoro-4-oxothiochromen-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173335395) is (4-methoxyphenyl)methyl (6R)-3-[(7-fluoro-4-oxothiochromen-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R)-3-[(7-fluoro-4-oxothiochromen-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R)-3-[(7-fluoro-4-oxothiochromen-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is COc1ccc(COC(=O)C2(CSc3cc(=O)c4ccc(F)cc4s3)CN3C(=O)C(NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@H]3S(=O)C2)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R)-3-[(7-fluoro-4-oxothiochromen-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is FCOZLKDRPPTBLZ-BDKKEXBMSA-N. The full InChI is InChI=1S/C68H54FN5O8S4/c1-80-53-35-32-45(33-36-53)40-81-64(78)66(43-84-58-39-56(75)54-37-34-52(69)38-57(54)85-58)42-74-62(77)60(63(74)86(79)44-66)71-61(76)59(73-82-68(49-26-14-5-15-27-49,50-28-16-6-17-29-50)51-30-18-7-19-31-51)55-41-83-65(70-55)72-67(46-20-8-2-9-21-46,47-22-10-3-11-23-47)48-24-12-4-13-25-48/h2-39,41,60,63H,40,42-44H2,1H3,(H,70,72)(H,71,76)/t60?,63-,66?,86?/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R)-3-[(7-fluoro-4-oxothiochromen-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

(4-methoxyphenyl)methyl (6R)-3-[(7-fluoro-4-oxothiochromen-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 1216.47 g/mol, XLogP of 11.92, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R)-3-[(7-fluoro-4-oxothiochromen-2-yl)sulfanylmethyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173335395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).