(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(6,7-dihydroxy-4-oxothiochromen-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H18N6O8S4 — CID 57034540

About (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(6,7-dihydroxy-4-oxothiochromen-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(6,7-dihydroxy-4-oxothiochromen-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57034540) has the molecular formula C23H18N6O8S4 and a molecular weight of 634.70 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(6,7-dihydroxy-4-oxothiochromen-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(6,7-dihydroxy-4-oxothiochromen-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57034540
• Molecular Formula: C23H18N6O8S4
• Molecular Weight: 634.70 g/mol
• Exact Mass: 634.01
• IUPAC Name: (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(6,7-dihydroxy-4-oxothiochromen-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCON=C(C(=O)N[C@]1(C=S)C(=O)N2C(C(=O)O)=C(c3cc(=O)c4cc(O)c(O)cc4s3)CS[C@H]21)c1nsc(N)n1
• InChI: InChI=1S/C23H18N6O8S4/c1-2-37-27-15(17-25-22(24)41-28-17)18(33)26-23(7-38)20(36)29-16(19(34)35)9(6-39-21(23)29)14-4-10(30)8-3-11(31)12(32)5-13(8)40-14/h3-5,7,21,31-32H,2,6H2,1H3,(H,26,33)(H,34,35)(H2,24,25,28)/t21-,23+/m0/s1
• InChIKey: OAEAURZOKNCSCA-JTHBVZDNSA-N
• XLogP: 1.11
• TPSA: 217.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.70
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(6,7-dihydroxy-4-oxothiochromen-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(6,7-dihydroxy-4-oxothiochromen-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57034540) is (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(6,7-dihydroxy-4-oxothiochromen-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(6,7-dihydroxy-4-oxothiochromen-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(6,7-dihydroxy-4-oxothiochromen-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCON=C(C(=O)N[C@]1(C=S)C(=O)N2C(C(=O)O)=C(c3cc(=O)c4cc(O)c(O)cc4s3)CS[C@H]21)c1nsc(N)n1.

What is the InChIKey of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(6,7-dihydroxy-4-oxothiochromen-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OAEAURZOKNCSCA-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H18N6O8S4/c1-2-37-27-15(17-25-22(24)41-28-17)18(33)26-23(7-38)20(36)29-16(19(34)35)9(6-39-21(23)29)14-4-10(30)8-3-11(31)12(32)5-13(8)40-14/h3-5,7,21,31-32H,2,6H2,1H3,(H,26,33)(H,34,35)(H2,24,25,28)/t21-,23+/m0/s1.

What are the key properties of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(6,7-dihydroxy-4-oxothiochromen-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(6,7-dihydroxy-4-oxothiochromen-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 634.70 g/mol, XLogP of 1.11, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(6,7-dihydroxy-4-oxothiochromen-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57034540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).