(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one

C39H38N8O7S2 — CID 159204029

IUPAC(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one
SMILESCC(C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)c1cn2cnc(C(=O)c3cccnc3)c2s1.C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)c1cn2cnc(C(=O)c3cccnc3)c2s1
InChIInChI=1S/C20H20N4O3S.C19H18N4O4S/c1-10(2)14-15(23-19(14)27)11(3)17(25)13-8-24-9-22-16(20(24)28-13)18(26)12-5-4-6-21-7-12;1-9(14-13(10(2)24)18(27)22-14)16(25)12-7-23-8-21-15(19(23)28-12)17(26)11-4-3-5-20-6-11/h4-11,14-15H,1-3H3,(H,23,27);3-10,13-14,24H,1-2H3,(H,22,27)/t11-,14-,15-;9-,10-,13-,14-/m11/s1
InChIKeyKPQLWIIAYLZUGO-RJAWCRAWSA-N
MW794.92 g/mol
LogP3.95
Rot. Bonds12

About (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one

(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one (PubChem CID 159204029) has the molecular formula C39H38N8O7S2 and a molecular weight of 794.92 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one
PubChem CID159204029
Molecular FormulaC39H38N8O7S2
Molecular Weight794.92 g/mol
Exact Mass794.23
IUPAC Name(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one
SMILESCC(C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)c1cn2cnc(C(=O)c3cccnc3)c2s1.C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)c1cn2cnc(C(=O)c3cccnc3)c2s1
InChIInChI=1S/C20H20N4O3S.C19H18N4O4S/c1-10(2)14-15(23-19(14)27)11(3)17(25)13-8-24-9-22-16(20(24)28-13)18(26)12-5-4-6-21-7-12;1-9(14-13(10(2)24)18(27)22-14)16(25)12-7-23-8-21-15(19(23)28-12)17(26)11-4-3-5-20-6-11/h4-11,14-15H,1-3H3,(H,23,27);3-10,13-14,24H,1-2H3,(H,22,27)/t11-,14-,15-;9-,10-,13-,14-/m11/s1
InChIKeyKPQLWIIAYLZUGO-RJAWCRAWSA-N
XLogP3.95
TPSA207.09 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.92
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one with MolForge

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Related Compounds

sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131725005
prop-2-enyl 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate
CID 91426592
imidazo[5,1-b][1,3]thiazol-7-yl(pyridin-3-yl)methanone
CID 22390355
(4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 87959282
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyrimidine-5-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20802779
(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
(4S)-3-[7-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59168408
prop-2-enyl (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 91041260
(4-fluorophenyl)-pyridin-3-ylmethanone
CID 762660
2-cyclopropyl-2-hydroxy-1-pyridin-3-ylethanone
CID 103455714
pyridin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 139764799
trimethyl-(pyridine-3-carbonylamino)azanium
CID 177120197

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one (CID 159204029) is (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one is CC(C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)c1cn2cnc(C(=O)c3cccnc3)c2s1.C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)c1cn2cnc(C(=O)c3cccnc3)c2s1.
What is the InChIKey of (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one?
The InChIKey is KPQLWIIAYLZUGO-RJAWCRAWSA-N. The full InChI is InChI=1S/C20H20N4O3S.C19H18N4O4S/c1-10(2)14-15(23-19(14)27)11(3)17(25)13-8-24-9-22-16(20(24)28-13)18(26)12-5-4-6-21-7-12;1-9(14-13(10(2)24)18(27)22-14)16(25)12-7-23-8-21-15(19(23)28-12)17(26)11-4-3-5-20-6-11/h4-11,14-15H,1-3H3,(H,23,27);3-10,13-14,24H,1-2H3,(H,22,27)/t11-,14-,15-;9-,10-,13-,14-/m11/s1.
What are the key properties of (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one?
(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one has a molecular weight of 794.92 g/mol, XLogP of 3.95, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-2-one;(3R,4R)-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]-3-propan-2-ylazetidin-2-one is sourced from PubChem (CID 159204029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).