methyl 5-[[(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-carboxyoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3-thiazole-4-carboxylate

C18H16N6O8S4 — CID 88525407

About methyl 5-[[(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-carboxyoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3-thiazole-4-carboxylate

methyl 5-[[(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-carboxyoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3-thiazole-4-carboxylate (PubChem CID 88525407) has the molecular formula C18H16N6O8S4 and a molecular weight of 572.63 g/mol. Its IUPAC name is methyl 5-[[(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-carboxyoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-carboxyoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 88525407
• Molecular Formula: C18H16N6O8S4
• Molecular Weight: 572.63 g/mol
• Exact Mass: 571.99
• IUPAC Name: methyl 5-[[(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-carboxyoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1ncsc1SCC1=C(OC(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C18H16N6O8S4/c1-31-15(27)10-16(36-5-20-10)34-3-6-2-33-14-9(12(26)24(14)13(6)32-18(28)29)22-11(25)8(23-30)7-4-35-17(19)21-7/h4-5,9,14,30H,2-3H2,1H3,(H2,19,21)(H,22,25)(H,28,29)/b23-8-/t9?,14-/m0/s1
• InChIKey: AVCFNRHDLMTJPP-MODCIKGYSA-N
• XLogP: 1.25
• TPSA: 206.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-carboxyoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 5-[[(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-carboxyoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3-thiazole-4-carboxylate (CID 88525407) is methyl 5-[[(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-carboxyoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 5-[[(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-carboxyoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 5-[[(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-carboxyoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1SCC1=C(OC(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)[C@@H]2SC1.

What is the InChIKey of methyl 5-[[(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-carboxyoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3-thiazole-4-carboxylate?

The InChIKey is AVCFNRHDLMTJPP-MODCIKGYSA-N. The full InChI is InChI=1S/C18H16N6O8S4/c1-31-15(27)10-16(36-5-20-10)34-3-6-2-33-14-9(12(26)24(14)13(6)32-18(28)29)22-11(25)8(23-30)7-4-35-17(19)21-7/h4-5,9,14,30H,2-3H2,1H3,(H2,19,21)(H,22,25)(H,28,29)/b23-8-/t9?,14-/m0/s1.

What are the key properties of methyl 5-[[(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-carboxyoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3-thiazole-4-carboxylate?

methyl 5-[[(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-carboxyoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3-thiazole-4-carboxylate has a molecular weight of 572.63 g/mol, XLogP of 1.25, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-carboxyoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 88525407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).