(4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H21N3O6S — CID 18395141

IUPAC(4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc4sc(CO)cn4c3CO)[C@H](C)[C@H]12
InChIInChI=1S/C18H21N3O6S/c1-8-11(16(18(26)27)21-15(8)14(9(2)24)17(21)25)4-19-5-13-20(12(19)7-23)3-10(6-22)28-13/h3,5,8-9,14-15,22-24H,4,6-7H2,1-2H3/t8-,9+,14+,15+/m0/s1
InChIKeyIJNZEKHFOVXCFJ-MAUFJKMRSA-N
MW407.45 g/mol
LogP-1.87
Rot. Bonds6

About (4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 18395141) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID18395141
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name(4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc4sc(CO)cn4c3CO)[C@H](C)[C@H]12
InChIInChI=1S/C18H21N3O6S/c1-8-11(16(18(26)27)21-15(8)14(9(2)24)17(21)25)4-19-5-13-20(12(19)7-23)3-10(6-22)28-13/h3,5,8-9,14-15,22-24H,4,6-7H2,1-2H3/t8-,9+,14+,15+/m0/s1
InChIKeyIJNZEKHFOVXCFJ-MAUFJKMRSA-N
XLogP-1.87
TPSA129.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395113
(4S,5R,6S)-3-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395147
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395103
(4S,5R,6S)-3-[(3-formylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395171
(4S,5R,6S)-3-[[3-(formamidomethyl)-2-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395169
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395221
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-(2-hydroxyethylcarbamoyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395115
(4S,5R,6S)-3-[5-(formamidomethyl)-6-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 12070007
(4S,5R,6S)-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395111
(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
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18395114
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 69468893

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 18395141) is (4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc4sc(CO)cn4c3CO)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is IJNZEKHFOVXCFJ-MAUFJKMRSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-8-11(16(18(26)27)21-15(8)14(9(2)24)17(21)25)4-19-5-13-20(12(19)7-23)3-10(6-22)28-13/h3,5,8-9,14-15,22-24H,4,6-7H2,1-2H3/t8-,9+,14+,15+/m0/s1.
What are the key properties of (4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 407.45 g/mol, XLogP of -1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-[[2,5-bis(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 18395141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).