(6S)-7-amino-3-[(4-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;hydrochloride

About (6S)-7-amino-3-[(4-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;hydrochloride

(6S)-7-amino-3-[(4-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;hydrochloride (PubChem CID 70559828) has the molecular formula C12H14ClN5O5S2 and a molecular weight of 407.86 g/mol. Its IUPAC name is (6S)-7-amino-3-[(4-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;hydrochloride.

Molecular Properties

Compound Name	(6S)-7-amino-3-[(4-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;hydrochloride
PubChem CID	70559828
Molecular Formula	C12H14ClN5O5S2
Molecular Weight	407.86 g/mol
Exact Mass	407.01
IUPAC Name	(6S)-7-amino-3-[(4-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;hydrochloride
SMILES	Cl.Cn1c(SCC2=C(C(=O)O)N3C(=O)C(N)[C@@H]3SC2)n[nH]c(=O)c1=O
InChI	InChI=1S/C12H13N5O5S2.ClH/c1-16-9(20)7(18)14-15-12(16)24-3-4-2-23-10-5(13)8(19)17(10)6(4)11(21)22;/h5,10H,2-3,13H2,1H3,(H,14,18)(H,21,22);1H/t5?,10-;/m0./s1
InChIKey	BHZLZHJAMZODNL-IDWWKNJWSA-N
XLogP	-1.44
TPSA	151.38 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.86
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-[(4-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;hydrochloride?

The IUPAC name of (6S)-7-amino-3-[(4-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;hydrochloride (CID 70559828) is (6S)-7-amino-3-[(4-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;hydrochloride.

What is the SMILES notation for (6S)-7-amino-3-[(4-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;hydrochloride?

The canonical SMILES for (6S)-7-amino-3-[(4-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;hydrochloride is Cl.Cn1c(SCC2=C(C(=O)O)N3C(=O)C(N)[C@@H]3SC2)n[nH]c(=O)c1=O.

What is the InChIKey of (6S)-7-amino-3-[(4-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;hydrochloride?

The InChIKey is BHZLZHJAMZODNL-IDWWKNJWSA-N. The full InChI is InChI=1S/C12H13N5O5S2.ClH/c1-16-9(20)7(18)14-15-12(16)24-3-4-2-23-10-5(13)8(19)17(10)6(4)11(21)22;/h5,10H,2-3,13H2,1H3,(H,14,18)(H,21,22);1H/t5?,10-;/m0./s1.

What are the key properties of (6S)-7-amino-3-[(4-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;hydrochloride?

(6S)-7-amino-3-[(4-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;hydrochloride has a molecular weight of 407.86 g/mol, XLogP of -1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-amino-3-[(4-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;hydrochloride is sourced from PubChem (CID 70559828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).