(6R)-3-[(2-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H17N3O5S5 — CID 154414377

About (6R)-3-[(2-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(2-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154414377) has the molecular formula C18H17N3O5S5 and a molecular weight of 515.69 g/mol. Its IUPAC name is (6R)-3-[(2-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(2-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154414377
• Molecular Formula: C18H17N3O5S5
• Molecular Weight: 515.69 g/mol
• Exact Mass: 514.98
• IUPAC Name: (6R)-3-[(2-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1ncc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CS(=O)c4cccs4)[C@H]3SC2)s1
• InChI: InChI=1S/C18H17N3O5S5/c1-9-19-5-12(30-9)28-6-10-7-29-17-14(16(23)21(17)15(10)18(24)25)20-11(22)8-31(26)13-3-2-4-27-13/h2-5,14,17H,6-8H2,1H3,(H,20,22)(H,24,25)/t14?,17-,31?/m1/s1
• InChIKey: AICGKSHQTTVDKK-BVCHHSEASA-N
• XLogP: 2.15
• TPSA: 116.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.69
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(2-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(2-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154414377) is (6R)-3-[(2-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(2-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(2-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1ncc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CS(=O)c4cccs4)[C@H]3SC2)s1.

What is the InChIKey of (6R)-3-[(2-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AICGKSHQTTVDKK-BVCHHSEASA-N. The full InChI is InChI=1S/C18H17N3O5S5/c1-9-19-5-12(30-9)28-6-10-7-29-17-14(16(23)21(17)15(10)18(24)25)20-11(22)8-31(26)13-3-2-4-27-13/h2-5,14,17H,6-8H2,1H3,(H,20,22)(H,24,25)/t14?,17-,31?/m1/s1.

What are the key properties of (6R)-3-[(2-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(2-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 515.69 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(2-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154414377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).