(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-7-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H24N4O8S3 — CID 70475394

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-7-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-7-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70475394) has the molecular formula C22H24N4O8S3 and a molecular weight of 568.66 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-7-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-7-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70475394
• Molecular Formula: C22H24N4O8S3
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.08
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-7-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOC(=O)C=C(C)NC1C(=O)N2C(C(=O)OCc3oc(=O)oc3C)=C(CSc3nnc(C)s3)CS[C@@H]12
• InChI: InChI=1S/C22H24N4O8S3/c1-5-31-15(27)6-10(2)23-16-18(28)26-17(20(29)32-7-14-11(3)33-22(30)34-14)13(8-35-19(16)26)9-36-21-25-24-12(4)37-21/h6,16,19,23H,5,7-9H2,1-4H3/t16?,19-/m0/s1
• InChIKey: KGJWKKZVDXNXLI-CVMIBEPCSA-N
• XLogP: 2.13
• TPSA: 154.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-7-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-7-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70475394) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-7-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-7-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-7-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC(=O)C=C(C)NC1C(=O)N2C(C(=O)OCc3oc(=O)oc3C)=C(CSc3nnc(C)s3)CS[C@@H]12.

What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-7-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KGJWKKZVDXNXLI-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H24N4O8S3/c1-5-31-15(27)6-10(2)23-16-18(28)26-17(20(29)32-7-14-11(3)33-22(30)34-14)13(8-35-19(16)26)9-36-21-25-24-12(4)37-21/h6,16,19,23H,5,7-9H2,1-4H3/t16?,19-/m0/s1.

What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-7-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-7-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 568.66 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-7-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70475394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).