(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(2-oxo-2-propan-2-yloxyethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H21N5O10S2 — CID 88641535

About (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(2-oxo-2-propan-2-yloxyethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(2-oxo-2-propan-2-yloxyethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88641535) has the molecular formula C19H21N5O10S2 and a molecular weight of 543.54 g/mol. Its IUPAC name is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(2-oxo-2-propan-2-yloxyethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(2-oxo-2-propan-2-yloxyethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88641535
• Molecular Formula: C19H21N5O10S2
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.07
• IUPAC Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(2-oxo-2-propan-2-yloxyethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)OC(=O)COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C19H21N5O10S2/c1-7(2)34-11(27)4-32-9-6-35-17-13(16(29)24(17)14(9)18(30)31)22-15(28)12(23-33-3-10(25)26)8-5-36-19(20)21-8/h5,7,13,17H,3-4,6H2,1-2H3,(H2,20,21)(H,22,28)(H,25,26)(H,30,31)/b23-12-/t13-,17+/m1/s1
• InChIKey: WKONXUFRVXGFJI-MXIUEBNSSA-N
• XLogP: -0.81
• TPSA: 220.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	4
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 (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(2-oxo-2-propan-2-yloxyethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(2-oxo-2-propan-2-yloxyethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88641535) is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(2-oxo-2-propan-2-yloxyethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(2-oxo-2-propan-2-yloxyethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(2-oxo-2-propan-2-yloxyethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)OC(=O)COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@@H]2SC1.

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

The InChIKey is WKONXUFRVXGFJI-MXIUEBNSSA-N. The full InChI is InChI=1S/C19H21N5O10S2/c1-7(2)34-11(27)4-32-9-6-35-17-13(16(29)24(17)14(9)18(30)31)22-15(28)12(23-33-3-10(25)26)8-5-36-19(20)21-8/h5,7,13,17H,3-4,6H2,1-2H3,(H2,20,21)(H,22,28)(H,25,26)(H,30,31)/b23-12-/t13-,17+/m1/s1.

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

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(2-oxo-2-propan-2-yloxyethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 543.54 g/mol, XLogP of -0.81, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(2-oxo-2-propan-2-yloxyethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88641535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).