(4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-7-[[(2Z)-2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C45H38ClN5O6S2 — CID 10724224

About (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-7-[[(2Z)-2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-7-[[(2Z)-2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10724224) has the molecular formula C45H38ClN5O6S2 and a molecular weight of 844.42 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-7-[[(2Z)-2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-7-[[(2Z)-2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10724224
• Molecular Formula: C45H38ClN5O6S2
• Molecular Weight: 844.42 g/mol
• Exact Mass: 843.20
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-7-[[(2Z)-2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C#CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(/C=C\CCl)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C45H38ClN5O6S2/c1-3-26-57-50-37(36-29-59-44(47-36)49-45(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34)40(52)48-38-41(53)51-39(31(14-13-25-46)28-58-42(38)51)43(54)56-27-30-21-23-35(55-2)24-22-30/h1,4-24,29,38,42H,25-28H2,2H3,(H,47,49)(H,48,52)/b14-13-,50-37-/t38-,42-/m1/s1
• InChIKey: MQSVWVULCHUNQO-DWVUSLPJSA-N
• XLogP: 7.10
• TPSA: 131.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.42
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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,7R)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-7-[[(2Z)-2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-7-[[(2Z)-2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10724224) is (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-7-[[(2Z)-2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-7-[[(2Z)-2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C#CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(/C=C\CCl)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

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

The InChIKey is MQSVWVULCHUNQO-DWVUSLPJSA-N. The full InChI is InChI=1S/C45H38ClN5O6S2/c1-3-26-57-50-37(36-29-59-44(47-36)49-45(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34)40(52)48-38-41(53)51-39(31(14-13-25-46)28-58-42(38)51)43(54)56-27-30-21-23-35(55-2)24-22-30/h1,4-24,29,38,42H,25-28H2,2H3,(H,47,49)(H,48,52)/b14-13-,50-37-/t38-,42-/m1/s1.

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

(4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-7-[[(2Z)-2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 844.42 g/mol, XLogP of 7.10, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-7-[[(2Z)-2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10724224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).