(5R)-3-ethyl-6-(1-hydroxyethyl)-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C10H13NO3S2 — CID 57280740

IUPAC(5R)-3-ethyl-6-(1-hydroxyethyl)-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC1=C(C(=O)O)N2C(=S)C(C(C)O)[C@H]2S1
InChIInChI=1S/C10H13NO3S2/c1-3-5-7(10(13)14)11-8(15)6(4(2)12)9(11)16-5/h4,6,9,12H,3H2,1-2H3,(H,13,14)/t4?,6?,9-/m1/s1
InChIKeyIQRAOHMZLJXUJH-NSXHSICASA-N
MW259.35 g/mol
LogP1.41
Rot. Bonds3

About (5R)-3-ethyl-6-(1-hydroxyethyl)-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-3-ethyl-6-(1-hydroxyethyl)-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57280740) has the molecular formula C10H13NO3S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (5R)-3-ethyl-6-(1-hydroxyethyl)-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-ethyl-6-(1-hydroxyethyl)-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID57280740
Molecular FormulaC10H13NO3S2
Molecular Weight259.35 g/mol
Exact Mass259.03
IUPAC Name(5R)-3-ethyl-6-(1-hydroxyethyl)-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC1=C(C(=O)O)N2C(=S)C(C(C)O)[C@H]2S1
InChIInChI=1S/C10H13NO3S2/c1-3-5-7(10(13)14)11-8(15)6(4(2)12)9(11)16-5/h4,6,9,12H,3H2,1-2H3,(H,13,14)/t4?,6?,9-/m1/s1
InChIKeyIQRAOHMZLJXUJH-NSXHSICASA-N
XLogP1.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13187812
(5R,6R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22839179
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18640767
(5S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22856656
(5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57084280
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-pyridin-1-ium-1-ylpropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70394610
(6S)-6-(1-hydroxyethyl)-7-oxo-3-propylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 174229495
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70409465
(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88648526
(5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88699189
(5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70535831
2-amino-5-ethyl-3-methyl-2H-1,3-thiazole-4-carboxylic acid
CID 22356105

Frequently Asked Questions

What is the IUPAC name of (5R)-3-ethyl-6-(1-hydroxyethyl)-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-3-ethyl-6-(1-hydroxyethyl)-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57280740) is (5R)-3-ethyl-6-(1-hydroxyethyl)-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-3-ethyl-6-(1-hydroxyethyl)-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-3-ethyl-6-(1-hydroxyethyl)-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCC1=C(C(=O)O)N2C(=S)C(C(C)O)[C@H]2S1.
What is the InChIKey of (5R)-3-ethyl-6-(1-hydroxyethyl)-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is IQRAOHMZLJXUJH-NSXHSICASA-N. The full InChI is InChI=1S/C10H13NO3S2/c1-3-5-7(10(13)14)11-8(15)6(4(2)12)9(11)16-5/h4,6,9,12H,3H2,1-2H3,(H,13,14)/t4?,6?,9-/m1/s1.
What are the key properties of (5R)-3-ethyl-6-(1-hydroxyethyl)-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-3-ethyl-6-(1-hydroxyethyl)-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-ethyl-6-(1-hydroxyethyl)-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57280740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).