4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione

C17H20N2O3S2 — CID 145001134

IUPAC4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione
SMILESC=C(/C=C(\C(=C)OC)C1(O)CSC(=S)N1Cc1cccnc1)OC
InChIInChI=1S/C17H20N2O3S2/c1-12(21-3)8-15(13(2)22-4)17(20)11-24-16(23)19(17)10-14-6-5-7-18-9-14/h5-9,20H,1-2,10-11H2,3-4H3/b15-8+
InChIKeyCOLPTJGQVQMMNL-OVCLIPMQSA-N
MW364.49 g/mol
LogP2.85
Rot. Bonds7

About 4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione

4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione (PubChem CID 145001134) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione.

Molecular Properties

Compound Name4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione
PubChem CID145001134
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione
SMILESC=C(/C=C(\C(=C)OC)C1(O)CSC(=S)N1Cc1cccnc1)OC
InChIInChI=1S/C17H20N2O3S2/c1-12(21-3)8-15(13(2)22-4)17(20)11-24-16(23)19(17)10-14-6-5-7-18-9-14/h5-9,20H,1-2,10-11H2,3-4H3/b15-8+
InChIKeyCOLPTJGQVQMMNL-OVCLIPMQSA-N
XLogP2.85
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione
CID 145001099
methyl 1-(pyridin-3-ylmethyl)indazole-6-carboxylate
CID 169187998
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
(1S,5S)-3-[(3-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063834
methyl 3-(pyridin-3-ylmethyl)imidazole-4-carboxylate
CID 24828316
1-(3-methoxyphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621028
4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 17459182
4-pyridin-3-yl-1-(pyridin-3-ylmethyl)piperidin-4-ol
CID 126470029
methyl 1-(pyridin-3-ylmethyl)-2H-pyridine-5-carboxylate
CID 141118704
1-(3,5-dimethoxyphenyl)-3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]urea
CID 167836219
(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 70738871
4-(3,4-dimethoxyphenyl)-3-ethyl-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-4-ol
CID 4649075

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione?
The IUPAC name of 4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione (CID 145001134) is 4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione.
What is the SMILES notation for 4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione?
The canonical SMILES for 4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione is C=C(/C=C(\C(=C)OC)C1(O)CSC(=S)N1Cc1cccnc1)OC.
What is the InChIKey of 4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione?
The InChIKey is COLPTJGQVQMMNL-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-12(21-3)8-15(13(2)22-4)17(20)11-24-16(23)19(17)10-14-6-5-7-18-9-14/h5-9,20H,1-2,10-11H2,3-4H3/b15-8+.
What are the key properties of 4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione?
4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione has a molecular weight of 364.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione is sourced from PubChem (CID 145001134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).