(6S)-8-oxo-7-(prop-2-enylcarbamoylamino)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6S)-8-oxo-7-(prop-2-enylcarbamoylamino)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-8-oxo-7-(prop-2-enylcarbamoylamino)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54499289) has the molecular formula C14H16N6O4S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (6S)-8-oxo-7-(prop-2-enylcarbamoylamino)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S)-8-oxo-7-(prop-2-enylcarbamoylamino)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	54499289
Molecular Formula	C14H16N6O4S2
Molecular Weight	396.45 g/mol
Exact Mass	396.07
IUPAC Name	(6S)-8-oxo-7-(prop-2-enylcarbamoylamino)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	C=CCNC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ncn[nH]3)CS[C@@H]12
InChI	InChI=1S/C14H16N6O4S2/c1-2-3-15-13(24)18-8-10(21)20-9(12(22)23)7(4-25-11(8)20)5-26-14-16-6-17-19-14/h2,6,8,11H,1,3-5H2,(H,22,23)(H2,15,18,24)(H,16,17,19)/t8?,11-/m0/s1
InChIKey	YBHNVNISDHDRDO-LYNSQETBSA-N
XLogP	0.00
TPSA	140.31 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-8-oxo-7-(prop-2-enylcarbamoylamino)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-8-oxo-7-(prop-2-enylcarbamoylamino)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54499289) is (6S)-8-oxo-7-(prop-2-enylcarbamoylamino)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-8-oxo-7-(prop-2-enylcarbamoylamino)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-8-oxo-7-(prop-2-enylcarbamoylamino)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCNC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ncn[nH]3)CS[C@@H]12.

What is the InChIKey of (6S)-8-oxo-7-(prop-2-enylcarbamoylamino)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YBHNVNISDHDRDO-LYNSQETBSA-N. The full InChI is InChI=1S/C14H16N6O4S2/c1-2-3-15-13(24)18-8-10(21)20-9(12(22)23)7(4-25-11(8)20)5-26-14-16-6-17-19-14/h2,6,8,11H,1,3-5H2,(H,22,23)(H2,15,18,24)(H,16,17,19)/t8?,11-/m0/s1.

What are the key properties of (6S)-8-oxo-7-(prop-2-enylcarbamoylamino)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-8-oxo-7-(prop-2-enylcarbamoylamino)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 0.00, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-8-oxo-7-(prop-2-enylcarbamoylamino)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54499289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).