(6S)-3-[(2,4-dimethyl-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

C19H19N3O5S5 — CID 54220221

About (6S)-3-[(2,4-dimethyl-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

(6S)-3-[(2,4-dimethyl-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 54220221) has the molecular formula C19H19N3O5S5 and a molecular weight of 529.71 g/mol. Its IUPAC name is (6S)-3-[(2,4-dimethyl-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: (6S)-3-[(2,4-dimethyl-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: 54220221
• Molecular Formula: C19H19N3O5S5
• Molecular Weight: 529.71 g/mol
• Exact Mass: 528.99
• IUPAC Name: (6S)-3-[(2,4-dimethyl-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: Cc1nc(C)c(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CS(=O)c4cccs4)[C@@H]3SC2)s1
• InChI: InChI=1S/C19H19N3O5S5/c1-9-19(31-10(2)20-9)30-7-11-6-29-17-14(16(24)22(17)15(11)18(25)26)21-12(23)8-32(27)13-4-3-5-28-13/h3-5,14,17H,6-8H2,1-2H3,(H,21,23)(H,25,26)/t14?,17-,32?/m0/s1
• InChIKey: QCBBOIQMXHHQOJ-ASZKAZSQSA-N
• XLogP: 2.46
• TPSA: 116.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(2,4-dimethyl-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 (6S)-3-[(2,4-dimethyl-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 54220221) is (6S)-3-[(2,4-dimethyl-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 (6S)-3-[(2,4-dimethyl-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 (6S)-3-[(2,4-dimethyl-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 Cc1nc(C)c(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CS(=O)c4cccs4)[C@@H]3SC2)s1.

What is the InChIKey of (6S)-3-[(2,4-dimethyl-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 QCBBOIQMXHHQOJ-ASZKAZSQSA-N. The full InChI is InChI=1S/C19H19N3O5S5/c1-9-19(31-10(2)20-9)30-7-11-6-29-17-14(16(24)22(17)15(11)18(25)26)21-12(23)8-32(27)13-4-3-5-28-13/h3-5,14,17H,6-8H2,1-2H3,(H,21,23)(H,25,26)/t14?,17-,32?/m0/s1.

What are the key properties of (6S)-3-[(2,4-dimethyl-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?

(6S)-3-[(2,4-dimethyl-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 529.71 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(2,4-dimethyl-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 54220221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).