(6R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H17Cl3N6O7S — CID 154066907

About (6R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154066907) has the molecular formula C23H17Cl3N6O7S and a molecular weight of 627.85 g/mol. Its IUPAC name is (6R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154066907
• Molecular Formula: C23H17Cl3N6O7S
• Molecular Weight: 627.85 g/mol
• Exact Mass: 625.99
• IUPAC Name: (6R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(COc3cc(Cl)ccc3Oc3ccc(Cl)cc3Cl)CS(=O)[C@H]12
• InChI: InChI=1S/C23H17Cl3N6O7S/c24-12-1-3-15(14(26)5-12)39-16-4-2-13(25)6-17(16)38-8-11-9-40(37)22-19(21(34)32(22)20(11)23(35)36)28-18(33)7-31-10-27-29-30-31/h1-6,10,19,22H,7-9H2,(H,28,33)(H,35,36)/t19?,22-,40?/m1/s1
• InChIKey: CKDZTSPUINNGEG-YLOCFAKYSA-N
• XLogP: 2.26
• TPSA: 165.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.85
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154066907) is (6R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(COc3cc(Cl)ccc3Oc3ccc(Cl)cc3Cl)CS(=O)[C@H]12.

What is the InChIKey of (6R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CKDZTSPUINNGEG-YLOCFAKYSA-N. The full InChI is InChI=1S/C23H17Cl3N6O7S/c24-12-1-3-15(14(26)5-12)39-16-4-2-13(25)6-17(16)38-8-11-9-40(37)22-19(21(34)32(22)20(11)23(35)36)28-18(33)7-31-10-27-29-30-31/h1-6,10,19,22H,7-9H2,(H,28,33)(H,35,36)/t19?,22-,40?/m1/s1.

What are the key properties of (6R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 627.85 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-5,8-dioxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154066907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).