(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

C18H21N3O6S2 — CID 91256627

IUPAC(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3csc4c(SC[C@H](O)CO)ncn34)[C@H](C)[C@H]12
InChIInChI=1S/C18H21N3O6S2/c1-7-11(14(18(26)27)21-13(7)12(8(2)23)16(21)25)10-5-29-17-15(19-6-20(10)17)28-4-9(24)3-22/h5-9,12-13,22-24H,3-4H2,1-2H3,(H,26,27)/t7-,8+,9+,12+,13+/m0/s1
InChIKeyCHWOWFYWINIGNM-GOKYHWASSA-N
MW439.52 g/mol
LogP0.49
Rot. Bonds7

About (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

(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 (PubChem CID 91256627) has the molecular formula C18H21N3O6S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91256627
Molecular FormulaC18H21N3O6S2
Molecular Weight439.52 g/mol
Exact Mass439.09
IUPAC Name(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3csc4c(SC[C@H](O)CO)ncn34)[C@H](C)[C@H]12
InChIInChI=1S/C18H21N3O6S2/c1-7-11(14(18(26)27)21-13(7)12(8(2)23)16(21)25)10-5-29-17-15(19-6-20(10)17)28-4-9(24)3-22/h5-9,12-13,22-24H,3-4H2,1-2H3,(H,26,27)/t7-,8+,9+,12+,13+/m0/s1
InChIKeyCHWOWFYWINIGNM-GOKYHWASSA-N
XLogP0.49
TPSA135.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyridin-2-ylmethylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20612241
(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
(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)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(methoxymethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20698565
(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
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(1,3-thiazole-5-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20802785
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(2-methoxy-2-oxoethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 138675187
(5R,6S)-3-[3,7-bis(methylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154428947
(5R,6S)-3-[7-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20698551
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-5-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57320462

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3csc4c(SC[C@H](O)CO)ncn34)[C@H](C)[C@H]12.
What is the InChIKey of (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?
The InChIKey is CHWOWFYWINIGNM-GOKYHWASSA-N. The full InChI is InChI=1S/C18H21N3O6S2/c1-7-11(14(18(26)27)21-13(7)12(8(2)23)16(21)25)10-5-29-17-15(19-6-20(10)17)28-4-9(24)3-22/h5-9,12-13,22-24H,3-4H2,1-2H3,(H,26,27)/t7-,8+,9+,12+,13+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.52 g/mol, XLogP of 0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91256627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).