(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C24H23N9O8S4 — CID 173366861

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173366861) has the molecular formula C24H23N9O8S4 and a molecular weight of 693.77 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173366861
• Molecular Formula: C24H23N9O8S4
• Molecular Weight: 693.77 g/mol
• Exact Mass: 693.06
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1nc(C(NC(=O)C(=O)NN=Cc2ccc(O)c(O)c2)C(=O)NC2C(=O)N3CC(CSc4nncs4)(C(=O)O)CS[C@H]23)cs1
• InChI: InChI=1S/C24H23N9O8S4/c25-22-28-11(5-42-22)14(29-17(37)18(38)31-26-4-10-1-2-12(34)13(35)3-10)16(36)30-15-19(39)33-6-24(21(40)41,7-43-20(15)33)8-44-23-32-27-9-45-23/h1-5,9,14-15,20,34-35H,6-8H2,(H2,25,28)(H,29,37)(H,30,36)(H,31,38)(H,40,41)/t14?,15?,20-,24?/m1/s1
• InChIKey: OLYXCNIGPTVIIT-CMTKGWDBSA-N
• XLogP: -0.44
• TPSA: 262.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.77
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173366861) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1nc(C(NC(=O)C(=O)NN=Cc2ccc(O)c(O)c2)C(=O)NC2C(=O)N3CC(CSc4nncs4)(C(=O)O)CS[C@H]23)cs1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is OLYXCNIGPTVIIT-CMTKGWDBSA-N. The full InChI is InChI=1S/C24H23N9O8S4/c25-22-28-11(5-42-22)14(29-17(37)18(38)31-26-4-10-1-2-12(34)13(35)3-10)16(36)30-15-19(39)33-6-24(21(40)41,7-43-20(15)33)8-44-23-32-27-9-45-23/h1-5,9,14-15,20,34-35H,6-8H2,(H2,25,28)(H,29,37)(H,30,36)(H,31,38)(H,40,41)/t14?,15?,20-,24?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 693.77 g/mol, XLogP of -0.44, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173366861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).