(4-methoxyphenyl)methyl 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C37H39ClN6O9S2 — CID 142667321

About (4-methoxyphenyl)methyl 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 142667321) has the molecular formula C37H39ClN6O9S2 and a molecular weight of 811.34 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-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 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 142667321
• Molecular Formula: C37H39ClN6O9S2
• Molecular Weight: 811.34 g/mol
• Exact Mass: 810.19
• IUPAC Name: (4-methoxyphenyl)methyl 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-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(/C=C\CCl)CSC12)c1csc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)n1
• InChI: InChI=1S/C37H39ClN6O9S2/c1-37(2,3)53-36(49)41-26(22-10-7-6-8-11-22)30(45)42-35-39-25(20-55-35)27(43-51-5)31(46)40-28-32(47)44-29(23(12-9-17-38)19-54-33(28)44)34(48)52-18-21-13-15-24(50-4)16-14-21/h6-16,20,26,28,33H,17-19H2,1-5H3,(H,40,46)(H,41,49)(H,39,42,45)/b12-9-,43-27+/t26-,28?,33?/m0/s1
• InChIKey: QOBHQGQPSMBWHE-QDQYKFHSSA-N
• XLogP: 4.90
• TPSA: 186.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.34
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-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 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 142667321) is (4-methoxyphenyl)methyl 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-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 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-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 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-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(/C=C\CCl)CSC12)c1csc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)n1.

What is the InChIKey of (4-methoxyphenyl)methyl 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QOBHQGQPSMBWHE-QDQYKFHSSA-N. The full InChI is InChI=1S/C37H39ClN6O9S2/c1-37(2,3)53-36(49)41-26(22-10-7-6-8-11-22)30(45)42-35-39-25(20-55-35)27(43-51-5)31(46)40-28-32(47)44-29(23(12-9-17-38)19-54-33(28)44)34(48)52-18-21-13-15-24(50-4)16-14-21/h6-16,20,26,28,33H,17-19H2,1-5H3,(H,40,46)(H,41,49)(H,39,42,45)/b12-9-,43-27+/t26-,28?,33?/m0/s1.

What are the key properties of (4-methoxyphenyl)methyl 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-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 811.34 g/mol, XLogP of 4.90, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-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 142667321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).