(6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H19N7O5S3 — CID 150255317

About (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 150255317) has the molecular formula C19H19N7O5S3 and a molecular weight of 521.61 g/mol. Its IUPAC name is (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 150255317
• Molecular Formula: C19H19N7O5S3
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.06
• IUPAC Name: (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=S)Cc3ccncc3)[C@H]2SC1
• InChI: InChI=1S/C19H19N7O5S3/c27-13(28)3-6-25-19(22-23-24-25)34-9-11-8-33-17-14(16(29)26(17)15(11)18(30)31)21-12(32)7-10-1-4-20-5-2-10/h1-2,4-5,14,17H,3,6-9H2,(H,21,32)(H,27,28)(H,30,31)/t14?,17-/m1/s1
• InChIKey: GAKXMLPKHJPHPJ-FBMWCMRBSA-N
• XLogP: 0.42
• TPSA: 163.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 150255317) is (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=S)Cc3ccncc3)[C@H]2SC1.

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

The InChIKey is GAKXMLPKHJPHPJ-FBMWCMRBSA-N. The full InChI is InChI=1S/C19H19N7O5S3/c27-13(28)3-6-25-19(22-23-24-25)34-9-11-8-33-17-14(16(29)26(17)15(11)18(30)31)21-12(32)7-10-1-4-20-5-2-10/h1-2,4-5,14,17H,3,6-9H2,(H,21,32)(H,27,28)(H,30,31)/t14?,17-/m1/s1.

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

(6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 521.61 g/mol, XLogP of 0.42, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 150255317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).