(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-dichloro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H24Cl2N10O9S3 — CID 173341436

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-dichloro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-dichloro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173341436) has the molecular formula C27H24Cl2N10O9S3 and a molecular weight of 799.66 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-dichloro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-dichloro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173341436
• Molecular Formula: C27H24Cl2N10O9S3
• Molecular Weight: 799.66 g/mol
• Exact Mass: 798.03
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-dichloro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC1=NC2=CN(C(=O)NO)NN2C(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCc4cc(Cl)c(O)c(O)c4Cl)c4csc(N)n4)[C@H]3SC2)=C1
• InChI: InChI=1S/C27H24Cl2N10O9S3/c1-9-2-15(39-14(31-9)4-37(36-39)27(46)34-47)49-6-11-7-50-24-18(23(43)38(24)19(11)25(44)45)33-22(42)17(13-8-51-26(30)32-13)35-48-5-10-3-12(28)20(40)21(41)16(10)29/h2-4,8,18,24,36,40-41,47H,5-7H2,1H3,(H2,30,32)(H,33,42)(H,34,46)(H,44,45)/t18-,24-/m1/s1
• InChIKey: KHUDUFFKODDSOF-HOYKHHGWSA-N
• XLogP: 2.09
• TPSA: 267.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.66
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-dichloro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-dichloro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173341436) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-dichloro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-dichloro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-dichloro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=NC2=CN(C(=O)NO)NN2C(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCc4cc(Cl)c(O)c(O)c4Cl)c4csc(N)n4)[C@H]3SC2)=C1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-dichloro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KHUDUFFKODDSOF-HOYKHHGWSA-N. The full InChI is InChI=1S/C27H24Cl2N10O9S3/c1-9-2-15(39-14(31-9)4-37(36-39)27(46)34-47)49-6-11-7-50-24-18(23(43)38(24)19(11)25(44)45)33-22(42)17(13-8-51-26(30)32-13)35-48-5-10-3-12(28)20(40)21(41)16(10)29/h2-4,8,18,24,36,40-41,47H,5-7H2,1H3,(H2,30,32)(H,33,42)(H,34,46)(H,44,45)/t18-,24-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-dichloro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-dichloro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 799.66 g/mol, XLogP of 2.09, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-dichloro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173341436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).