(6R)-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H16ClN7O5S4 — CID 88687530

About (6R)-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88687530) has the molecular formula C17H16ClN7O5S4 and a molecular weight of 562.08 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88687530
• Molecular Formula: C17H16ClN7O5S4
• Molecular Weight: 562.08 g/mol
• Exact Mass: 560.98
• IUPAC Name: (6R)-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)ns3)CS[C@H]12)c1nc(N)sc1Cl
• InChI: InChI=1S/C17H16ClN7O5S4/c1-5-20-17(34-24-5)32-4-6-3-31-14-9(13(27)25(14)10(6)15(28)29)21-12(26)8(23-30-2)7-11(18)33-16(19)22-7/h9,14H,3-4H2,1-2H3,(H2,19,22)(H,21,26)(H,28,29)/b23-8+/t9?,14-/m1/s1
• InChIKey: XLMMAPZKLSPEBF-KPRVNWBRSA-N
• XLogP: 1.42
• TPSA: 172.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.08
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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)-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88687530) is (6R)-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)ns3)CS[C@H]12)c1nc(N)sc1Cl.

What is the InChIKey of (6R)-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XLMMAPZKLSPEBF-KPRVNWBRSA-N. The full InChI is InChI=1S/C17H16ClN7O5S4/c1-5-20-17(34-24-5)32-4-6-3-31-14-9(13(27)25(14)10(6)15(28)29)21-12(26)8(23-30-2)7-11(18)33-16(19)22-7/h9,14H,3-4H2,1-2H3,(H2,19,22)(H,21,26)(H,28,29)/b23-8+/t9?,14-/m1/s1.

What are the key properties of (6R)-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 562.08 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88687530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).