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

C27H23N9O12S4 — CID 57194892

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]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-carboxy-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]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 57194892) has the molecular formula C27H23N9O12S4 and a molecular weight of 793.80 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]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-carboxy-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]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: 57194892
• Molecular Formula: C27H23N9O12S4
• Molecular Weight: 793.80 g/mol
• Exact Mass: 793.03
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCc4ccc(O)c(O)c4C(=O)O)c4csc(N)n4)[C@H]3SC2)n2nc(S(=O)(=O)O)nc2n1
• InChI: InChI=1S/C27H23N9O12S4/c1-9-4-14(36-26(29-9)32-27(33-36)52(45,46)47)49-6-11-7-50-22-17(21(40)35(22)18(11)24(43)44)31-20(39)16(12-8-51-25(28)30-12)34-48-5-10-2-3-13(37)19(38)15(10)23(41)42/h2-4,8,17,22,37-38H,5-7H2,1H3,(H2,28,30)(H,31,39)(H,41,42)(H,43,44)(H,45,46,47)/t17-,22-/m1/s1
• InChIKey: CUZGFFOXGDZCKO-VGOFRKELSA-N
• XLogP: 0.28
• TPSA: 322.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.80
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', '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'}, {'alert_name': 'Sulfonic_acid_2', '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-carboxy-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]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-carboxy-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57194892) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]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-carboxy-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]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-carboxy-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCc4ccc(O)c(O)c4C(=O)O)c4csc(N)n4)[C@H]3SC2)n2nc(S(=O)(=O)O)nc2n1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]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 CUZGFFOXGDZCKO-VGOFRKELSA-N. The full InChI is InChI=1S/C27H23N9O12S4/c1-9-4-14(36-26(29-9)32-27(33-36)52(45,46)47)49-6-11-7-50-22-17(21(40)35(22)18(11)24(43)44)31-20(39)16(12-8-51-25(28)30-12)34-48-5-10-2-3-13(37)19(38)15(10)23(41)42/h2-4,8,17,22,37-38H,5-7H2,1H3,(H2,28,30)(H,31,39)(H,41,42)(H,43,44)(H,45,46,47)/t17-,22-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]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-carboxy-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]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 793.80 g/mol, XLogP of 0.28, 12 rotatable bonds, 7 hydrogen bond donors, and 19 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-carboxy-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]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 57194892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).