S-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate

C13H14N2O3S2 — CID 23522070

IUPACS-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate
SMILESCC1=C(CSC(=O)c2ccco2)CSC2C(N)C(=O)N12
InChIInChI=1S/C13H14N2O3S2/c1-7-8(5-19-12-10(14)11(16)15(7)12)6-20-13(17)9-3-2-4-18-9/h2-4,10,12H,5-6,14H2,1H3
InChIKeyKOEGOIXIGWUZAZ-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.67
Rot. Bonds3

About S-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate

S-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate (PubChem CID 23522070) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is S-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate.

Molecular Properties

Compound NameS-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate
PubChem CID23522070
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC NameS-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate
SMILESCC1=C(CSC(=O)c2ccco2)CSC2C(N)C(=O)N12
InChIInChI=1S/C13H14N2O3S2/c1-7-8(5-19-12-10(14)11(16)15(7)12)6-20-13(17)9-3-2-4-18-9/h2-4,10,12H,5-6,14H2,1H3
InChIKeyKOEGOIXIGWUZAZ-UHFFFAOYSA-N
XLogP1.67
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 91606624
benzhydryl (6S)-7-amino-3-[(2-formylfuran-3-carbonyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23390128
(6S)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57138372
(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl acetate
CID 22184286
(6S)-7-amino-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70390683
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54538266
(7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 24868283
(4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57187443
(6R,7R)-7-[[(2Z)-2-[2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172934858
(6R)-7-amino-8-oxo-3-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425567
(6S)-7-amino-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54175578
(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88652145

Frequently Asked Questions

What is the IUPAC name of S-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate?
The IUPAC name of S-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate (CID 23522070) is S-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate.
What is the SMILES notation for S-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate?
The canonical SMILES for S-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate is CC1=C(CSC(=O)c2ccco2)CSC2C(N)C(=O)N12.
What is the InChIKey of S-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate?
The InChIKey is KOEGOIXIGWUZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-7-8(5-19-12-10(14)11(16)15(7)12)6-20-13(17)9-3-2-4-18-9/h2-4,10,12H,5-6,14H2,1H3.
What are the key properties of S-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate?
S-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate has a molecular weight of 310.40 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate is sourced from PubChem (CID 23522070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).