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

C32H37ClN6O9S2 — CID 142667316

About (4-methoxyphenyl)methyl 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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]propanoyl]amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 142667316) has the molecular formula C32H37ClN6O9S2 and a molecular weight of 749.27 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]propanoyl]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]propanoyl]amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 142667316
• Molecular Formula: C32H37ClN6O9S2
• Molecular Weight: 749.27 g/mol
• Exact Mass: 748.18
• IUPAC Name: (4-methoxyphenyl)methyl 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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](C)NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C32H37ClN6O9S2/c1-17(34-31(44)48-32(2,3)4)25(40)37-30-35-21(16-50-30)22(38-46-6)26(41)36-23-27(42)39-24(19(8-7-13-33)15-49-28(23)39)29(43)47-14-18-9-11-20(45-5)12-10-18/h7-12,16-17,23,28H,13-15H2,1-6H3,(H,34,44)(H,36,41)(H,35,37,40)/b8-7-,38-22+/t17-,23?,28?/m0/s1
• InChIKey: NTPZZDWBKMSMPE-ZIXAZNGDSA-N
• XLogP: 3.55
• TPSA: 186.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.27
LogP ≤ 5	3.55
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]propanoyl]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]propanoyl]amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 142667316) is (4-methoxyphenyl)methyl 3-[(Z)-3-chloroprop-1-enyl]-7-[[(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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]propanoyl]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]propanoyl]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](C)NC(=O)OC(C)(C)C)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]propanoyl]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 NTPZZDWBKMSMPE-ZIXAZNGDSA-N. The full InChI is InChI=1S/C32H37ClN6O9S2/c1-17(34-31(44)48-32(2,3)4)25(40)37-30-35-21(16-50-30)22(38-46-6)26(41)36-23-27(42)39-24(19(8-7-13-33)15-49-28(23)39)29(43)47-14-18-9-11-20(45-5)12-10-18/h7-12,16-17,23,28H,13-15H2,1-6H3,(H,34,44)(H,36,41)(H,35,37,40)/b8-7-,38-22+/t17-,23?,28?/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]propanoyl]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]propanoyl]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 749.27 g/mol, XLogP of 3.55, 13 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]propanoyl]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 142667316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).