(6S)-3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H18N4O5S5 — CID 54193427

About (6S)-3-[(3-ethyl-1,2,4-thiadiazol-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-[(3-ethyl-1,2,4-thiadiazol-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 54193427) has the molecular formula C18H18N4O5S5 and a molecular weight of 530.70 g/mol. Its IUPAC name is (6S)-3-[(3-ethyl-1,2,4-thiadiazol-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-[(3-ethyl-1,2,4-thiadiazol-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: 54193427
• Molecular Formula: C18H18N4O5S5
• Molecular Weight: 530.70 g/mol
• Exact Mass: 529.99
• IUPAC Name: (6S)-3-[(3-ethyl-1,2,4-thiadiazol-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: CCc1nsc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CS(=O)c4cccs4)[C@@H]3SC2)n1
• InChI: InChI=1S/C18H18N4O5S5/c1-2-10-19-18(31-21-10)30-7-9-6-29-16-13(15(24)22(16)14(9)17(25)26)20-11(23)8-32(27)12-4-3-5-28-12/h3-5,13,16H,2,6-8H2,1H3,(H,20,23)(H,25,26)/t13?,16-,32?/m0/s1
• InChIKey: PKCIHKRZJJNSKX-GAIQLLHQSA-N
• XLogP: 1.80
• TPSA: 129.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(3-ethyl-1,2,4-thiadiazol-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-[(3-ethyl-1,2,4-thiadiazol-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 54193427) is (6S)-3-[(3-ethyl-1,2,4-thiadiazol-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-[(3-ethyl-1,2,4-thiadiazol-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-[(3-ethyl-1,2,4-thiadiazol-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 CCc1nsc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CS(=O)c4cccs4)[C@@H]3SC2)n1.

What is the InChIKey of (6S)-3-[(3-ethyl-1,2,4-thiadiazol-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 PKCIHKRZJJNSKX-GAIQLLHQSA-N. The full InChI is InChI=1S/C18H18N4O5S5/c1-2-10-19-18(31-21-10)30-7-9-6-29-16-13(15(24)22(16)14(9)17(25)26)20-11(23)8-32(27)12-4-3-5-28-12/h3-5,13,16H,2,6-8H2,1H3,(H,20,23)(H,25,26)/t13?,16-,32?/m0/s1.

What are the key properties of (6S)-3-[(3-ethyl-1,2,4-thiadiazol-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-[(3-ethyl-1,2,4-thiadiazol-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 530.70 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(3-ethyl-1,2,4-thiadiazol-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 54193427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).