ethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H22N6O6S4 — CID 88804711

IUPACethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOC(=O)C(C(N)=O)=C1SCCS1.Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C[C@@H]2SC1
InChIInChI=1S/C10H11N5O3S2.C8H11NO3S2/c1-14-10(11-12-13-14)20-4-5-3-19-7-2-6(16)15(7)8(5)9(17)18;1-2-12-7(11)5(6(9)10)8-13-3-4-14-8/h7H,2-4H2,1H3,(H,17,18);2-4H2,1H3,(H2,9,10)/t7-;/m0./s1
InChIKeySWSRSAQNZAWJLR-FJXQXJEOSA-N
MW546.68 g/mol
LogP0.67
Rot. Bonds7

About ethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

ethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88804711) has the molecular formula C18H22N6O6S4 and a molecular weight of 546.68 g/mol. Its IUPAC name is ethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88804711
Molecular FormulaC18H22N6O6S4
Molecular Weight546.68 g/mol
Exact Mass546.05
IUPAC Nameethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOC(=O)C(C(N)=O)=C1SCCS1.Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C[C@@H]2SC1
InChIInChI=1S/C10H11N5O3S2.C8H11NO3S2/c1-14-10(11-12-13-14)20-4-5-3-19-7-2-6(16)15(7)8(5)9(17)18;1-2-12-7(11)5(6(9)10)8-13-3-4-14-8/h7H,2-4H2,1H3,(H,17,18);2-4H2,1H3,(H2,9,10)/t7-;/m0./s1
InChIKeySWSRSAQNZAWJLR-FJXQXJEOSA-N
XLogP0.67
TPSA170.60 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21439015
2-(diethylamino)ethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 68827263
(6S)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22795250
(6R,7R)-7-hydroxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587172
(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56638566
(6S,7S)-7-[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13017849
(6R,7R)-7-acetamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12849600
(6S,7R)-7-[acetyl(bromo)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88743066
8-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2,6,8,8a-tetrahydropyrrolo[2,1-b][1,3]thiazine-4-carboxylic acid
CID 70553081
(6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13017845
(6S,7S)-7-[(2-ethylsulfanylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70540066
(6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22809128

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of ethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88804711) is ethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for ethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for ethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)C(C(N)=O)=C1SCCS1.Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C[C@@H]2SC1.
What is the InChIKey of ethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is SWSRSAQNZAWJLR-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H11N5O3S2.C8H11NO3S2/c1-14-10(11-12-13-14)20-4-5-3-19-7-2-6(16)15(7)8(5)9(17)18;1-2-12-7(11)5(6(9)10)8-13-3-4-14-8/h7H,2-4H2,1H3,(H,17,18);2-4H2,1H3,(H2,9,10)/t7-;/m0./s1.
What are the key properties of ethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
ethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 546.68 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(1,3-dithiolan-2-ylidene)-3-oxopropanoate;(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88804711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).