(6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H15ClF3N5O8S3 — CID 88615747

About (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88615747) has the molecular formula C18H15ClF3N5O8S3 and a molecular weight of 617.99 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88615747
• Molecular Formula: C18H15ClF3N5O8S3
• Molecular Weight: 617.99 g/mol
• Exact Mass: 616.97
• IUPAC Name: (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CSCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3nc(NC(=O)C(F)(F)F)sc3Cl)[C@H]2SC1
• InChI: InChI=1S/C18H15ClF3N5O8S3/c1-36-3-5-4-37-14-9(13(31)27(14)10(5)15(32)33)23-12(30)8(26-35-2-6(28)29)7-11(19)38-17(24-7)25-16(34)18(20,21)22/h9,14H,2-4H2,1H3,(H,23,30)(H,28,29)(H,32,33)(H,24,25,34)/b26-8+/t9?,14-/m1/s1
• InChIKey: BDETZTZVKRUWGZ-SVHKFJKWSA-N
• XLogP: 1.20
• TPSA: 187.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.99
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(carboxymethoxyimino)-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88615747) is (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-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-(carboxymethoxyimino)-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CSCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3nc(NC(=O)C(F)(F)F)sc3Cl)[C@H]2SC1.

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

The InChIKey is BDETZTZVKRUWGZ-SVHKFJKWSA-N. The full InChI is InChI=1S/C18H15ClF3N5O8S3/c1-36-3-5-4-37-14-9(13(31)27(14)10(5)15(32)33)23-12(30)8(26-35-2-6(28)29)7-11(19)38-17(24-7)25-16(34)18(20,21)22/h9,14H,2-4H2,1H3,(H,23,30)(H,28,29)(H,32,33)(H,24,25,34)/b26-8+/t9?,14-/m1/s1.

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

(6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 617.99 g/mol, XLogP of 1.20, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88615747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).