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

C19H18N6O8S3 — CID 14672389

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

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 14672389) has the molecular formula C19H18N6O8S3 and a molecular weight of 554.59 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 14672389
• Molecular Formula: C19H18N6O8S3
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.03
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1ncc(COC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c4csc(N)n4)[C@H]3SC2)s1
• InChI: InChI=1S/C19H18N6O8S3/c1-7-21-2-8(36-7)3-32-10-6-34-17-13(16(29)25(17)14(10)18(30)31)23-15(28)12(24-33-4-11(26)27)9-5-35-19(20)22-9/h2,5,13,17H,3-4,6H2,1H3,(H2,20,22)(H,23,28)(H,26,27)(H,30,31)/b24-12-/t13-,17-/m1/s1
• InChIKey: HYEYWRKNYPWOGF-SBGRAJFYSA-N
• XLogP: 0.21
• TPSA: 206.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	0.21
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 (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 14672389) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1ncc(COC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c4csc(N)n4)[C@H]3SC2)s1.

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

The InChIKey is HYEYWRKNYPWOGF-SBGRAJFYSA-N. The full InChI is InChI=1S/C19H18N6O8S3/c1-7-21-2-8(36-7)3-32-10-6-34-17-13(16(29)25(17)14(10)18(30)31)23-15(28)12(24-33-4-11(26)27)9-5-35-19(20)22-9/h2,5,13,17H,3-4,6H2,1H3,(H2,20,22)(H,23,28)(H,26,27)(H,30,31)/b24-12-/t13-,17-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 554.59 g/mol, XLogP of 0.21, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 14672389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).