(4-methoxyphenyl)methyl (6R)-3-[(3-cyano-4-oxothiochromen-2-yl)sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C51H40N6O7S4 — CID 139602963

About (4-methoxyphenyl)methyl (6R)-3-[(3-cyano-4-oxothiochromen-2-yl)sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R)-3-[(3-cyano-4-oxothiochromen-2-yl)sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139602963) has the molecular formula C51H40N6O7S4 and a molecular weight of 977.18 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R)-3-[(3-cyano-4-oxothiochromen-2-yl)sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R)-3-[(3-cyano-4-oxothiochromen-2-yl)sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139602963
• Molecular Formula: C51H40N6O7S4
• Molecular Weight: 977.18 g/mol
• Exact Mass: 976.18
• IUPAC Name: (4-methoxyphenyl)methyl (6R)-3-[(3-cyano-4-oxothiochromen-2-yl)sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(CSc3sc4ccccc4c(=O)c3C#N)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C51H40N6O7S4/c1-62-36-24-22-31(23-25-36)27-64-48(61)43-32(29-66-49-38(26-52)44(58)37-20-12-13-21-40(37)68-49)28-65-47-42(46(60)57(43)47)54-45(59)41(56-63-2)39-30-67-50(53-39)55-51(33-14-6-3-7-15-33,34-16-8-4-9-17-34)35-18-10-5-11-19-35/h3-25,30,42,47H,27-29H2,1-2H3,(H,53,55)(H,54,59)/b56-41-/t42?,47-/m1/s1
• InChIKey: QYMZDRRENYEFGN-SLWMKXRRSA-N
• XLogP: 8.54
• TPSA: 172.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.18
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[(3-cyano-4-oxothiochromen-2-yl)sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R)-3-[(3-cyano-4-oxothiochromen-2-yl)sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139602963) is (4-methoxyphenyl)methyl (6R)-3-[(3-cyano-4-oxothiochromen-2-yl)sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R)-3-[(3-cyano-4-oxothiochromen-2-yl)sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R)-3-[(3-cyano-4-oxothiochromen-2-yl)sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(CSc3sc4ccccc4c(=O)c3C#N)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R)-3-[(3-cyano-4-oxothiochromen-2-yl)sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QYMZDRRENYEFGN-SLWMKXRRSA-N. The full InChI is InChI=1S/C51H40N6O7S4/c1-62-36-24-22-31(23-25-36)27-64-48(61)43-32(29-66-49-38(26-52)44(58)37-20-12-13-21-40(37)68-49)28-65-47-42(46(60)57(43)47)54-45(59)41(56-63-2)39-30-67-50(53-39)55-51(33-14-6-3-7-15-33,34-16-8-4-9-17-34)35-18-10-5-11-19-35/h3-25,30,42,47H,27-29H2,1-2H3,(H,53,55)(H,54,59)/b56-41-/t42?,47-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R)-3-[(3-cyano-4-oxothiochromen-2-yl)sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R)-3-[(3-cyano-4-oxothiochromen-2-yl)sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 977.18 g/mol, XLogP of 8.54, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R)-3-[(3-cyano-4-oxothiochromen-2-yl)sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139602963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).