(4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H19N3O5S2 — CID 91282030

IUPAC(4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSc1nc(C(C)=O)n2c(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)csc12
InChIInChI=1S/C18H19N3O5S2/c1-6-10(13(18(25)26)21-12(6)11(7(2)22)16(21)24)9-5-28-17-15(27-4)19-14(8(3)23)20(9)17/h5-7,11-12,22H,1-4H3,(H,25,26)/t6-,7+,11+,12+/m0/s1
InChIKeyRPMGZSRELPHOGX-DOGNXLDXSA-N
MW421.50 g/mol
LogP1.97
Rot. Bonds5

About (4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 91282030) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID91282030
Molecular FormulaC18H19N3O5S2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC Name(4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSc1nc(C(C)=O)n2c(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)csc12
InChIInChI=1S/C18H19N3O5S2/c1-6-10(13(18(25)26)21-12(6)11(7(2)22)16(21)24)9-5-28-17-15(27-4)19-14(8(3)23)20(9)17/h5-7,11-12,22H,1-4H3,(H,25,26)/t6-,7+,11+,12+/m0/s1
InChIKeyRPMGZSRELPHOGX-DOGNXLDXSA-N
XLogP1.97
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4S,5R,6S)-3-(5-chloro-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611211
(4S,5R,6S)-3-[7-[(2R)-2,3-dihydroxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 91256627
(4-nitrophenyl)methyl (4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23388197
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(3-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611085
(5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611322
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 73349824
sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23689093
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611100
6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 74996300
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
(5S,6S)-4-ethyl-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70367741
(4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 25105951

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 91282030) is (4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CSc1nc(C(C)=O)n2c(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)csc12.
What is the InChIKey of (4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is RPMGZSRELPHOGX-DOGNXLDXSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c1-6-10(13(18(25)26)21-12(6)11(7(2)22)16(21)24)9-5-28-17-15(27-4)19-14(8(3)23)20(9)17/h5-7,11-12,22H,1-4H3,(H,25,26)/t6-,7+,11+,12+/m0/s1.
What are the key properties of (4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 421.50 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 91282030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).