(6R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H17N3O5S5 — CID 88767858

About (6R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88767858) has the molecular formula C19H17N3O5S5 and a molecular weight of 527.70 g/mol. Its IUPAC name is (6R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88767858
• Molecular Formula: C19H17N3O5S5
• Molecular Weight: 527.70 g/mol
• Exact Mass: 526.98
• IUPAC Name: (6R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nc(C)c(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=S=O)c4cccs4)[C@H]3SC2)s1
• InChI: InChI=1S/C19H17N3O5S5/c1-8-19(31-9(2)20-8)30-7-10-6-29-17-12(16(24)22(17)13(10)18(25)26)21-15(23)14(32-27)11-4-3-5-28-11/h3-5,12,17H,6-7H2,1-2H3,(H,21,23)(H,25,26)/t12?,17-/m1/s1
• InChIKey: SORFPKYQDWNUSH-RGUGMKFQSA-N
• XLogP: 2.09
• TPSA: 116.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.70
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88767858) is (6R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nc(C)c(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=S=O)c4cccs4)[C@H]3SC2)s1.

What is the InChIKey of (6R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SORFPKYQDWNUSH-RGUGMKFQSA-N. The full InChI is InChI=1S/C19H17N3O5S5/c1-8-19(31-9(2)20-8)30-7-10-6-29-17-12(16(24)22(17)13(10)18(25)26)21-15(23)14(32-27)11-4-3-5-28-11/h3-5,12,17H,6-7H2,1-2H3,(H,21,23)(H,25,26)/t12?,17-/m1/s1.

What are the key properties of (6R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 527.70 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88767858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).