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

C22H23N5O9S2 — CID 88618932

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

(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (6S,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88618932) has the molecular formula C22H23N5O9S2 and a molecular weight of 565.59 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (6S,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (6S,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88618932
• Molecular Formula: C22H23N5O9S2
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.09
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (6S,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C/C=C\C1=C(C(=O)OCC2OC(=O)OC2C)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)=O)c3csc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C22H23N5O9S2/c1-4-5-11-7-37-19-15(25-17(29)14(26-36-10(3)28)12-8-38-21(23)24-12)18(30)27(19)16(11)20(31)33-6-13-9(2)34-22(32)35-13/h4-5,8-9,13,15,19H,6-7H2,1-3H3,(H2,23,24)(H,25,29)/b5-4-,26-14-/t9?,13?,15-,19+/m1/s1
• InChIKey: RRFHVNXIKQTILQ-BZHCGVTBSA-N
• XLogP: 0.69
• TPSA: 188.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (6S,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (6S,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88618932) is (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (6S,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (6S,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C/C=C\C1=C(C(=O)OCC2OC(=O)OC2C)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)=O)c3csc(N)n3)[C@@H]2SC1.

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

The InChIKey is RRFHVNXIKQTILQ-BZHCGVTBSA-N. The full InChI is InChI=1S/C22H23N5O9S2/c1-4-5-11-7-37-19-15(25-17(29)14(26-36-10(3)28)12-8-38-21(23)24-12)18(30)27(19)16(11)20(31)33-6-13-9(2)34-22(32)35-13/h4-5,8-9,13,15,19H,6-7H2,1-3H3,(H2,23,24)(H,25,29)/b5-4-,26-14-/t9?,13?,15-,19+/m1/s1.

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

(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (6S,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 565.59 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl (6S,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88618932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).