(6S,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H21N3O6S3 — CID 54246026

About (6S,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54246026) has the molecular formula C22H21N3O6S3 and a molecular weight of 519.63 g/mol. Its IUPAC name is (6S,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54246026
• Molecular Formula: C22H21N3O6S3
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.06
• IUPAC Name: (6S,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC(=O)CCc1csc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2)n1
• InChI: InChI=1S/C22H21N3O6S3/c1-31-16(27)8-7-13-10-33-22(23-13)34-14-11-32-20-17(19(28)25(20)18(14)21(29)30)24-15(26)9-12-5-3-2-4-6-12/h2-6,10,17,20H,7-9,11H2,1H3,(H,24,26)(H,29,30)/t17-,20+/m1/s1
• InChIKey: QTIFUTVNCIYFIX-XLIONFOSSA-N
• XLogP: 2.28
• TPSA: 125.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54246026) is (6S,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC(=O)CCc1csc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2)n1.

What is the InChIKey of (6S,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QTIFUTVNCIYFIX-XLIONFOSSA-N. The full InChI is InChI=1S/C22H21N3O6S3/c1-31-16(27)8-7-13-10-33-22(23-13)34-14-11-32-20-17(19(28)25(20)18(14)21(29)30)24-15(26)9-12-5-3-2-4-6-12/h2-6,10,17,20H,7-9,11H2,1H3,(H,24,26)(H,29,30)/t17-,20+/m1/s1.

What are the key properties of (6S,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 519.63 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54246026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).