8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H16N6O5S4 — CID 21426472

About 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 21426472) has the molecular formula C20H16N6O5S4 and a molecular weight of 548.65 g/mol. Its IUPAC name is 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 21426472
• Molecular Formula: C20H16N6O5S4
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.01
• IUPAC Name: 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1csc(=O)s1)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3-c3ccccc3)CSC12
• InChI: InChI=1S/C20H16N6O5S4/c27-13(6-12-9-34-20(31)35-12)21-14-16(28)25-15(18(29)30)10(7-32-17(14)25)8-33-19-22-23-24-26(19)11-4-2-1-3-5-11/h1-5,9,14,17H,6-8H2,(H,21,27)(H,29,30)
• InChIKey: NCAFETVBBYNMIH-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 147.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 21426472) is 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1csc(=O)s1)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3-c3ccccc3)CSC12.

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

The InChIKey is NCAFETVBBYNMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5S4/c27-13(6-12-9-34-20(31)35-12)21-14-16(28)25-15(18(29)30)10(7-32-17(14)25)8-33-19-22-23-24-26(19)11-4-2-1-3-5-11/h1-5,9,14,17H,6-8H2,(H,21,27)(H,29,30).

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

8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 548.65 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 21426472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).