(4-methoxyphenyl)methyl (6R)-7-amino-3-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H27N3O6S3 — CID 67835823

About (4-methoxyphenyl)methyl (6R)-7-amino-3-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R)-7-amino-3-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67835823) has the molecular formula C24H27N3O6S3 and a molecular weight of 549.70 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R)-7-amino-3-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R)-7-amino-3-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67835823
• Molecular Formula: C24H27N3O6S3
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.11
• IUPAC Name: (4-methoxyphenyl)methyl (6R)-7-amino-3-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOC(=O)Cc1sc(SCC2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)C(N)[C@H]3SC2)nc1C
• InChI: InChI=1S/C24H27N3O6S3/c1-4-32-18(28)9-17-13(2)26-24(36-17)35-12-15-11-34-22-19(25)21(29)27(22)20(15)23(30)33-10-14-5-7-16(31-3)8-6-14/h5-8,19,22H,4,9-12,25H2,1-3H3/t19?,22-/m1/s1
• InChIKey: YOEJSYCVFZWNIG-AVKWCDSFSA-N
• XLogP: 2.90
• TPSA: 121.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R)-7-amino-3-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R)-7-amino-3-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67835823) is (4-methoxyphenyl)methyl (6R)-7-amino-3-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R)-7-amino-3-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R)-7-amino-3-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC(=O)Cc1sc(SCC2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)C(N)[C@H]3SC2)nc1C.

What is the InChIKey of (4-methoxyphenyl)methyl (6R)-7-amino-3-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YOEJSYCVFZWNIG-AVKWCDSFSA-N. The full InChI is InChI=1S/C24H27N3O6S3/c1-4-32-18(28)9-17-13(2)26-24(36-17)35-12-15-11-34-22-19(25)21(29)27(22)20(15)23(30)33-10-14-5-7-16(31-3)8-6-14/h5-8,19,22H,4,9-12,25H2,1-3H3/t19?,22-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R)-7-amino-3-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R)-7-amino-3-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 549.70 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R)-7-amino-3-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67835823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).