(4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C19H26N4O4S2 — CID 142143824

IUPAC(4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(\C)N1CCC[C@H]1c1csc(SC2=C(C(=O)O)N3C(O)[C@H]([C@@H](C)O)C3[C@H]2C)n1
InChIInChI=1S/C19H26N4O4S2/c1-8-14-13(9(2)24)17(25)23(14)15(18(26)27)16(8)29-19-21-11(7-28-19)12-5-4-6-22(12)10(3)20/h7-9,12-14,17,20,24-25H,4-6H2,1-3H3,(H,26,27)/b20-10+/t8-,9-,12+,13-,14?,17?/m1/s1
InChIKeyTWBFVQUXGKDSOD-HLKGIPRYSA-N
MW438.58 g/mol
LogP2.31
Rot. Bonds5

About (4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 142143824) has the molecular formula C19H26N4O4S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is (4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID142143824
Molecular FormulaC19H26N4O4S2
Molecular Weight438.58 g/mol
Exact Mass438.14
IUPAC Name(4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(\C)N1CCC[C@H]1c1csc(SC2=C(C(=O)O)N3C(O)[C@H]([C@@H](C)O)C3[C@H]2C)n1
InChIInChI=1S/C19H26N4O4S2/c1-8-14-13(9(2)24)17(25)23(14)15(18(26)27)16(8)29-19-21-11(7-28-19)12-5-4-6-22(12)10(3)20/h7-9,12-14,17,20,24-25H,4-6H2,1-3H3,(H,26,27)/b20-10+/t8-,9-,12+,13-,14?,17?/m1/s1
InChIKeyTWBFVQUXGKDSOD-HLKGIPRYSA-N
XLogP2.31
TPSA120.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 142143824) is (4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C(\C)N1CCC[C@H]1c1csc(SC2=C(C(=O)O)N3C(O)[C@H]([C@@H](C)O)C3[C@H]2C)n1.
What is the InChIKey of (4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is TWBFVQUXGKDSOD-HLKGIPRYSA-N. The full InChI is InChI=1S/C19H26N4O4S2/c1-8-14-13(9(2)24)17(25)23(14)15(18(26)27)16(8)29-19-21-11(7-28-19)12-5-4-6-22(12)10(3)20/h7-9,12-14,17,20,24-25H,4-6H2,1-3H3,(H,26,27)/b20-10+/t8-,9-,12+,13-,14?,17?/m1/s1.
What are the key properties of (4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 438.58 g/mol, XLogP of 2.31, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-3-[[4-[(2S)-1-ethanimidoylpyrrolidin-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 142143824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).