(4-methoxyphenyl)methyl (6R)-3-[(3-chloro-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H21ClN4O6S4 — CID 139807895

About (4-methoxyphenyl)methyl (6R)-3-[(3-chloro-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R)-3-[(3-chloro-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139807895) has the molecular formula C24H21ClN4O6S4 and a molecular weight of 625.18 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R)-3-[(3-chloro-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R)-3-[(3-chloro-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139807895
• Molecular Formula: C24H21ClN4O6S4
• Molecular Weight: 625.18 g/mol
• Exact Mass: 624.00
• IUPAC Name: (4-methoxyphenyl)methyl (6R)-3-[(3-chloro-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(CSc3nc(Cl)ns3)CS(=O)[C@@H]3C(NC(=O)Cc4cccs4)C(=O)N23)cc1
• InChI: InChI=1S/C24H21ClN4O6S4/c1-34-15-6-4-13(5-7-15)10-35-22(32)19-14(11-37-24-27-23(25)28-38-24)12-39(33)21-18(20(31)29(19)21)26-17(30)9-16-3-2-8-36-16/h2-8,18,21H,9-12H2,1H3,(H,26,30)/t18?,21-,39?/m1/s1
• InChIKey: MOMFIZABKGFXJV-OBRRDSQYSA-N
• XLogP: 3.01
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.18
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R)-3-[(3-chloro-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R)-3-[(3-chloro-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139807895) is (4-methoxyphenyl)methyl (6R)-3-[(3-chloro-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R)-3-[(3-chloro-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R)-3-[(3-chloro-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CSc3nc(Cl)ns3)CS(=O)[C@@H]3C(NC(=O)Cc4cccs4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R)-3-[(3-chloro-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MOMFIZABKGFXJV-OBRRDSQYSA-N. The full InChI is InChI=1S/C24H21ClN4O6S4/c1-34-15-6-4-13(5-7-15)10-35-22(32)19-14(11-37-24-27-23(25)28-38-24)12-39(33)21-18(20(31)29(19)21)26-17(30)9-16-3-2-8-36-16/h2-8,18,21H,9-12H2,1H3,(H,26,30)/t18?,21-,39?/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R)-3-[(3-chloro-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R)-3-[(3-chloro-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 625.18 g/mol, XLogP of 3.01, 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)-3-[(3-chloro-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139807895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).