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

C12H11N3O5S3 — CID 67895271

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

(6R)-7-amino-3-[(4-carboxy-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67895271) has the molecular formula C12H11N3O5S3 and a molecular weight of 373.44 g/mol. Its IUPAC name is (6R)-7-amino-3-[(4-carboxy-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-amino-3-[(4-carboxy-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67895271
• Molecular Formula: C12H11N3O5S3
• Molecular Weight: 373.44 g/mol
• Exact Mass: 372.99
• IUPAC Name: (6R)-7-amino-3-[(4-carboxy-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC1C(=O)N2C(C(=O)O)=C(CSc3scnc3C(=O)O)CS[C@H]12
• InChI: InChI=1S/C12H11N3O5S3/c13-5-8(16)15-7(11(19)20)4(1-21-9(5)15)2-22-12-6(10(17)18)14-3-23-12/h3,5,9H,1-2,13H2,(H,17,18)(H,19,20)/t5?,9-/m1/s1
• InChIKey: UBLFDXPSHGZCAR-OLAZFDQMSA-N
• XLogP: 0.51
• TPSA: 133.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.44
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[(4-carboxy-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-amino-3-[(4-carboxy-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67895271) is (6R)-7-amino-3-[(4-carboxy-1,3-thiazol-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-amino-3-[(4-carboxy-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-amino-3-[(4-carboxy-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC1C(=O)N2C(C(=O)O)=C(CSc3scnc3C(=O)O)CS[C@H]12.

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

The InChIKey is UBLFDXPSHGZCAR-OLAZFDQMSA-N. The full InChI is InChI=1S/C12H11N3O5S3/c13-5-8(16)15-7(11(19)20)4(1-21-9(5)15)2-22-12-6(10(17)18)14-3-23-12/h3,5,9H,1-2,13H2,(H,17,18)(H,19,20)/t5?,9-/m1/s1.

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

(6R)-7-amino-3-[(4-carboxy-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 373.44 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-amino-3-[(4-carboxy-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67895271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).