(7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H14ClFN8O5S4 — CID 86585660

About (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 86585660) has the molecular formula C16H14ClFN8O5S4 and a molecular weight of 581.06 g/mol. Its IUPAC name is (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 86585660
• Molecular Formula: C16H14ClFN8O5S4
• Molecular Weight: 581.06 g/mol
• Exact Mass: 579.96
• IUPAC Name: (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCCF)c4nc(N)sc4Cl)C3SC2)s1
• InChI: InChI=1S/C16H14ClFN8O5S4/c17-9-5(22-14(19)34-9)6(25-31-2-1-18)10(27)21-7-11(28)26-8(13(29)30)4(3-32-12(7)26)33-16-24-23-15(20)35-16/h7,12H,1-3H2,(H2,19,22)(H2,20,23)(H,21,27)(H,29,30)/t7-,12?/m1/s1
• InChIKey: MEJCTVVTTOCXHT-OJYJAAIMSA-N
• XLogP: 0.99
• TPSA: 199.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.06
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 86585660) is (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCCF)c4nc(N)sc4Cl)C3SC2)s1.

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

The InChIKey is MEJCTVVTTOCXHT-OJYJAAIMSA-N. The full InChI is InChI=1S/C16H14ClFN8O5S4/c17-9-5(22-14(19)34-9)6(25-31-2-1-18)10(27)21-7-11(28)26-8(13(29)30)4(3-32-12(7)26)33-16-24-23-15(20)35-16/h7,12H,1-3H2,(H2,19,22)(H2,20,23)(H,21,27)(H,29,30)/t7-,12?/m1/s1.

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

(7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 581.06 g/mol, XLogP of 0.99, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 86585660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).