(7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C46H43ClN6O8S — CID 123538342

About (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 123538342) has the molecular formula C46H43ClN6O8S and a molecular weight of 875.40 g/mol. Its IUPAC name is (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 123538342
• Molecular Formula: C46H43ClN6O8S
• Molecular Weight: 875.40 g/mol
• Exact Mass: 874.26
• IUPAC Name: (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CCOC(=O)N1CC[C@@H](N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N/OC(c5ccccc5)(c5ccccc5)c5ccccc5)c5nc(C)sc5Cl)C4CC3)C2=O)C1
• InChI: InChI=1S/C46H43ClN6O8S/c1-3-25-60-45(59)51-23-22-34(27-51)52-24-21-30(42(52)55)26-29-19-20-35-36(43(56)53(35)39(29)44(57)58)49-41(54)38(37-40(47)62-28(2)48-37)50-61-46(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h3-18,26,34-36H,1,19-25,27H2,2H3,(H,49,54)(H,57,58)/b30-26+,50-38+/t34-,35?,36+/m1/s1
• InChIKey: BFOSGQFWNJXFRE-DDPVIWOCSA-N
• XLogP: 6.20
• TPSA: 171.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.40
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 123538342) is (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCOC(=O)N1CC[C@@H](N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N/OC(c5ccccc5)(c5ccccc5)c5ccccc5)c5nc(C)sc5Cl)C4CC3)C2=O)C1.

What is the InChIKey of (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BFOSGQFWNJXFRE-DDPVIWOCSA-N. The full InChI is InChI=1S/C46H43ClN6O8S/c1-3-25-60-45(59)51-23-22-34(27-51)52-24-21-30(42(52)55)26-29-19-20-35-36(43(56)53(35)39(29)44(57)58)49-41(54)38(37-40(47)62-28(2)48-37)50-61-46(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h3-18,26,34-36H,1,19-25,27H2,2H3,(H,49,54)(H,57,58)/b30-26+,50-38+/t34-,35?,36+/m1/s1.

What are the key properties of (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 875.40 g/mol, XLogP of 6.20, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 123538342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).