(6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H14Cl2N4O4S4 — CID 70548747

About (6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70548747) has the molecular formula C18H14Cl2N4O4S4 and a molecular weight of 549.51 g/mol. Its IUPAC name is (6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70548747
• Molecular Formula: C18H14Cl2N4O4S4
• Molecular Weight: 549.51 g/mol
• Exact Mass: 547.93
• IUPAC Name: (6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CSc1cc(Cl)ccc1Cl)NC1C(=O)N2C(C(=O)O)=C(CSc3cnsn3)CS[C@H]12
• InChI: InChI=1S/C18H14Cl2N4O4S4/c19-9-1-2-10(20)11(3-9)29-7-12(25)22-14-16(26)24-15(18(27)28)8(6-31-17(14)24)5-30-13-4-21-32-23-13/h1-4,14,17H,5-7H2,(H,22,25)(H,27,28)/t14?,17-/m1/s1
• InChIKey: YQHOHVZHDPFVRD-FBMWCMRBSA-N
• XLogP: 3.47
• TPSA: 112.49 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	549.51
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70548747) is (6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSc1cc(Cl)ccc1Cl)NC1C(=O)N2C(C(=O)O)=C(CSc3cnsn3)CS[C@H]12.

What is the InChIKey of (6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YQHOHVZHDPFVRD-FBMWCMRBSA-N. The full InChI is InChI=1S/C18H14Cl2N4O4S4/c19-9-1-2-10(20)11(3-9)29-7-12(25)22-14-16(26)24-15(18(27)28)8(6-31-17(14)24)5-30-13-4-21-32-23-13/h1-4,14,17H,5-7H2,(H,22,25)(H,27,28)/t14?,17-/m1/s1.

What are the key properties of (6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 549.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70548747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).