(5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H17N3O4S2 — CID 20611313

IUPAC(5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSc1ncn2c(C)c(C3=C(C(=O)O)N4C(=O)[C@@H](CCO)[C@H]4C3)sc12
InChIInChI=1S/C16H17N3O4S2/c1-7-12(25-15-13(24-2)17-6-18(7)15)9-5-10-8(3-4-20)14(21)19(10)11(9)16(22)23/h6,8,10,20H,3-5H2,1-2H3,(H,22,23)/t8-,10+/m0/s1
InChIKeyUTCNUDORASSYGN-WCBMZHEXSA-N
MW379.46 g/mol
LogP1.83
Rot. Bonds5

About (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20611313) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID20611313
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Name(5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSc1ncn2c(C)c(C3=C(C(=O)O)N4C(=O)[C@@H](CCO)[C@H]4C3)sc12
InChIInChI=1S/C16H17N3O4S2/c1-7-12(25-15-13(24-2)17-6-18(7)15)9-5-10-8(3-4-20)14(21)19(10)11(9)16(22)23/h6,8,10,20H,3-5H2,1-2H3,(H,22,23)/t8-,10+/m0/s1
InChIKeyUTCNUDORASSYGN-WCBMZHEXSA-N
XLogP1.83
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-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 (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20611313) is (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CSc1ncn2c(C)c(C3=C(C(=O)O)N4C(=O)[C@@H](CCO)[C@H]4C3)sc12.
What is the InChIKey of (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is UTCNUDORASSYGN-WCBMZHEXSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c1-7-12(25-15-13(24-2)17-6-18(7)15)9-5-10-8(3-4-20)14(21)19(10)11(9)16(22)23/h6,8,10,20H,3-5H2,1-2H3,(H,22,23)/t8-,10+/m0/s1.
What are the key properties of (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20611313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).