5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one

C39H42N4O8S2 — CID 123513075

IUPAC5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one
SMILESCCc1ccc(CCOc2ccc(Cc3sc(=O)n(CCCc4ccc(C(O)COc5ccc(CC6SC(=O)NC6O)cc5)nc4)c3O)cc2)[n+]([O-])c1
InChIInChI=1S/C39H42N4O8S2/c1-2-25-5-11-29(43(49)23-25)17-19-50-30-12-6-27(7-13-30)21-35-37(46)42(39(48)53-35)18-3-4-28-10-16-32(40-22-28)33(44)24-51-31-14-8-26(9-15-31)20-34-36(45)41-38(47)52-34/h5-16,22-23,33-34,36,44-46H,2-4,17-21,24H2,1H3,(H,41,47)
InChIKeyMXUCNKRIKFIPBQ-UHFFFAOYSA-N
MW758.92 g/mol
LogP4.85
Rot. Bonds17

About 5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one

5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one (PubChem CID 123513075) has the molecular formula C39H42N4O8S2 and a molecular weight of 758.92 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one
PubChem CID123513075
Molecular FormulaC39H42N4O8S2
Molecular Weight758.92 g/mol
Exact Mass758.24
IUPAC Name5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one
SMILESCCc1ccc(CCOc2ccc(Cc3sc(=O)n(CCCc4ccc(C(O)COc5ccc(CC6SC(=O)NC6O)cc5)nc4)c3O)cc2)[n+]([O-])c1
InChIInChI=1S/C39H42N4O8S2/c1-2-25-5-11-29(43(49)23-25)17-19-50-30-12-6-27(7-13-30)21-35-37(46)42(39(48)53-35)18-3-4-28-10-16-32(40-22-28)33(44)24-51-31-14-8-26(9-15-31)20-34-36(45)41-38(47)52-34/h5-16,22-23,33-34,36,44-46H,2-4,17-21,24H2,1H3,(H,41,47)
InChIKeyMXUCNKRIKFIPBQ-UHFFFAOYSA-N
XLogP4.85
TPSA170.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.92
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one with MolForge

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Related Compounds

5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 23651402
5-(4-(2-(5-Ethylpyridin-2-yl)-2-hydroxyethoxy)benzyl)thiazolidine-2,4-dione
CID 9864268
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-2-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 10794668
5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 23651403
Ldg4TR4tfe
CID 162625100
5-[[4-[2-Hydroxy-2-(3-methyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 13580527
5-[[4-[2-Hydroxy-2-(5-methyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 13580529
4-[[4-[2-(5-Ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 18687654
4-[[4-[2-Hydroxy-2-(5-methyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 23325406
(5S)-5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 29918934
(5S)-5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 29918936
(5R)-5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 29918937

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one?
The IUPAC name of 5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one (CID 123513075) is 5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one.
What is the SMILES notation for 5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one?
The canonical SMILES for 5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one is CCc1ccc(CCOc2ccc(Cc3sc(=O)n(CCCc4ccc(C(O)COc5ccc(CC6SC(=O)NC6O)cc5)nc4)c3O)cc2)[n+]([O-])c1.
What is the InChIKey of 5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one?
The InChIKey is MXUCNKRIKFIPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O8S2/c1-2-25-5-11-29(43(49)23-25)17-19-50-30-12-6-27(7-13-30)21-35-37(46)42(39(48)53-35)18-3-4-28-10-16-32(40-22-28)33(44)24-51-31-14-8-26(9-15-31)20-34-36(45)41-38(47)52-34/h5-16,22-23,33-34,36,44-46H,2-4,17-21,24H2,1H3,(H,41,47).
What are the key properties of 5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one?
5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one has a molecular weight of 758.92 g/mol, XLogP of 4.85, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-ethyl-1-oxidopyridin-1-ium-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3-[3-[6-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]propyl]-1,3-thiazol-2-one is sourced from PubChem (CID 123513075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).