(6S,7R)-7-(benzylideneamino)-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6S,7R)-7-(benzylideneamino)-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-(benzylideneamino)-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54110534) has the molecular formula C19H17N5O5S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is (6S,7R)-7-(benzylideneamino)-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S,7R)-7-(benzylideneamino)-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	54110534
Molecular Formula	C19H17N5O5S2
Molecular Weight	459.51 g/mol
Exact Mass	459.07
IUPAC Name	(6S,7R)-7-(benzylideneamino)-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	Cn1[nH]c(=O)c(=O)nc1SCC1=C(C(=O)O)N2C(=O)[C@@H](/N=C/c3ccccc3)[C@@H]2SC1
InChI	InChI=1S/C19H17N5O5S2/c1-23-19(21-14(25)15(26)22-23)31-9-11-8-30-17-12(16(27)24(17)13(11)18(28)29)20-7-10-5-3-2-4-6-10/h2-7,12,17H,8-9H2,1H3,(H,22,26)(H,28,29)/b20-7+/t12-,17+/m1/s1
InChIKey	NGTXKADGNDKGPQ-WFSIRCJWSA-N
XLogP	0.30
TPSA	137.72 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-(benzylideneamino)-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-(benzylideneamino)-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54110534) is (6S,7R)-7-(benzylideneamino)-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-(benzylideneamino)-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-(benzylideneamino)-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1[nH]c(=O)c(=O)nc1SCC1=C(C(=O)O)N2C(=O)[C@@H](/N=C/c3ccccc3)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-7-(benzylideneamino)-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NGTXKADGNDKGPQ-WFSIRCJWSA-N. The full InChI is InChI=1S/C19H17N5O5S2/c1-23-19(21-14(25)15(26)22-23)31-9-11-8-30-17-12(16(27)24(17)13(11)18(28)29)20-7-10-5-3-2-4-6-10/h2-7,12,17H,8-9H2,1H3,(H,22,26)(H,28,29)/b20-7+/t12-,17+/m1/s1.

What are the key properties of (6S,7R)-7-(benzylideneamino)-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-(benzylideneamino)-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 459.51 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-(benzylideneamino)-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54110534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).