(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-dihydroxyphenyl)sulfanylmethoxy]iminoacetyl]amino]-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

C24H21N7O9S5 — CID 57108025

About (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-dihydroxyphenyl)sulfanylmethoxy]iminoacetyl]amino]-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

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-dihydroxyphenyl)sulfanylmethoxy]iminoacetyl]amino]-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 57108025) has the molecular formula C24H21N7O9S5 and a molecular weight of 711.81 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-dihydroxyphenyl)sulfanylmethoxy]iminoacetyl]amino]-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: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-dihydroxyphenyl)sulfanylmethoxy]iminoacetyl]amino]-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: 57108025
• Molecular Formula: C24H21N7O9S5
• Molecular Weight: 711.81 g/mol
• Exact Mass: 711.00
• IUPAC Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-dihydroxyphenyl)sulfanylmethoxy]iminoacetyl]amino]-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: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NO[C@H](Sc4ccc(O)c(O)c4)C(=O)O)c4csc(N)n4)[C@@H]3SC2)s1
• InChI: InChI=1S/C24H21N7O9S5/c1-8-28-29-24(44-8)43-6-9-5-41-19-15(18(35)31(19)16(9)20(36)37)27-17(34)14(11-7-42-23(25)26-11)30-40-22(21(38)39)45-10-2-3-12(32)13(33)4-10/h2-4,7,15,19,22,32-33H,5-6H2,1H3,(H2,25,26)(H,27,34)(H,36,37)(H,38,39)/t15-,19+,22-/m1/s1
• InChIKey: QJSQXPJYXJWDOF-QOEFQVSFSA-N
• XLogP: 1.75
• TPSA: 250.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.81
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	6
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': 'het-C-het_not_in_ring', '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-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-dihydroxyphenyl)sulfanylmethoxy]iminoacetyl]amino]-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 (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-dihydroxyphenyl)sulfanylmethoxy]iminoacetyl]amino]-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 57108025) is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-dihydroxyphenyl)sulfanylmethoxy]iminoacetyl]amino]-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 (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-dihydroxyphenyl)sulfanylmethoxy]iminoacetyl]amino]-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 (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-dihydroxyphenyl)sulfanylmethoxy]iminoacetyl]amino]-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 Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NO[C@H](Sc4ccc(O)c(O)c4)C(=O)O)c4csc(N)n4)[C@@H]3SC2)s1.

What is the InChIKey of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-dihydroxyphenyl)sulfanylmethoxy]iminoacetyl]amino]-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 QJSQXPJYXJWDOF-QOEFQVSFSA-N. The full InChI is InChI=1S/C24H21N7O9S5/c1-8-28-29-24(44-8)43-6-9-5-41-19-15(18(35)31(19)16(9)20(36)37)27-17(34)14(11-7-42-23(25)26-11)30-40-22(21(38)39)45-10-2-3-12(32)13(33)4-10/h2-4,7,15,19,22,32-33H,5-6H2,1H3,(H2,25,26)(H,27,34)(H,36,37)(H,38,39)/t15-,19+,22-/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-dihydroxyphenyl)sulfanylmethoxy]iminoacetyl]amino]-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?

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-dihydroxyphenyl)sulfanylmethoxy]iminoacetyl]amino]-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 711.81 g/mol, XLogP of 1.75, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-dihydroxyphenyl)sulfanylmethoxy]iminoacetyl]amino]-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 57108025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).