(7R)-7-[[2-[(5-ethyltetrazol-2-yl)methylsulfanyl]acetyl]amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H22N8O5S4 — CID 70632680

About (7R)-7-[[2-[(5-ethyltetrazol-2-yl)methylsulfanyl]acetyl]amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-[[2-[(5-ethyltetrazol-2-yl)methylsulfanyl]acetyl]amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70632680) has the molecular formula C18H22N8O5S4 and a molecular weight of 558.69 g/mol. Its IUPAC name is (7R)-7-[[2-[(5-ethyltetrazol-2-yl)methylsulfanyl]acetyl]amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-[[2-[(5-ethyltetrazol-2-yl)methylsulfanyl]acetyl]amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70632680
• Molecular Formula: C18H22N8O5S4
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.06
• IUPAC Name: (7R)-7-[[2-[(5-ethyltetrazol-2-yl)methylsulfanyl]acetyl]amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCc1nnn(CSCC(=O)N[C@@]2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CSC32)n1
• InChI: InChI=1S/C18H22N8O5S4/c1-4-11-21-24-25(23-11)8-32-7-12(27)19-18(31-3)15(30)26-13(14(28)29)10(5-33-16(18)26)6-34-17-22-20-9(2)35-17/h16H,4-8H2,1-3H3,(H,19,27)(H,28,29)/t16?,18-/m1/s1
• InChIKey: IFHODVXJIYMAJR-UHUGOGIASA-N
• XLogP: 0.59
• TPSA: 165.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[[2-[(5-ethyltetrazol-2-yl)methylsulfanyl]acetyl]amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-7-[[2-[(5-ethyltetrazol-2-yl)methylsulfanyl]acetyl]amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70632680) is (7R)-7-[[2-[(5-ethyltetrazol-2-yl)methylsulfanyl]acetyl]amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-7-[[2-[(5-ethyltetrazol-2-yl)methylsulfanyl]acetyl]amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-7-[[2-[(5-ethyltetrazol-2-yl)methylsulfanyl]acetyl]amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCc1nnn(CSCC(=O)N[C@@]2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CSC32)n1.

What is the InChIKey of (7R)-7-[[2-[(5-ethyltetrazol-2-yl)methylsulfanyl]acetyl]amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IFHODVXJIYMAJR-UHUGOGIASA-N. The full InChI is InChI=1S/C18H22N8O5S4/c1-4-11-21-24-25(23-11)8-32-7-12(27)19-18(31-3)15(30)26-13(14(28)29)10(5-33-16(18)26)6-34-17-22-20-9(2)35-17/h16H,4-8H2,1-3H3,(H,19,27)(H,28,29)/t16?,18-/m1/s1.

What are the key properties of (7R)-7-[[2-[(5-ethyltetrazol-2-yl)methylsulfanyl]acetyl]amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-7-[[2-[(5-ethyltetrazol-2-yl)methylsulfanyl]acetyl]amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 558.69 g/mol, XLogP of 0.59, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[[2-[(5-ethyltetrazol-2-yl)methylsulfanyl]acetyl]amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70632680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).