4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione

C14H16N2OS2 — CID 145001099

IUPAC4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione
SMILESC=C/C=C(\C)C1(O)CSC(=S)N1Cc1cccnc1
InChIInChI=1S/C14H16N2OS2/c1-3-5-11(2)14(17)10-19-13(18)16(14)9-12-6-4-7-15-8-12/h3-8,17H,1,9-10H2,2H3/b11-5+
InChIKeyXQXFSAMCEMWQBS-VZUCSPMQSA-N
MW292.43 g/mol
LogP2.74
Rot. Bonds4

About 4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione

4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione (PubChem CID 145001099) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione.

Molecular Properties

Compound Name4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione
PubChem CID145001099
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione
SMILESC=C/C=C(\C)C1(O)CSC(=S)N1Cc1cccnc1
InChIInChI=1S/C14H16N2OS2/c1-3-5-11(2)14(17)10-19-13(18)16(14)9-12-6-4-7-15-8-12/h3-8,17H,1,9-10H2,2H3/b11-5+
InChIKeyXQXFSAMCEMWQBS-VZUCSPMQSA-N
XLogP2.74
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3E)-2,5-dimethoxyhexa-1,3,5-trien-3-yl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione
CID 145001134
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
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
3-hydroxy-3-methyl-2-(pyridin-3-ylmethyl)isoindol-1-one
CID 572155
buta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 155698227
2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-ol
CID 63104400
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium
CID 166017108
3-ethyl-4-(4-ethylphenyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-4-ol
CID 3395003
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione?
The IUPAC name of 4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione (CID 145001099) is 4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione.
What is the SMILES notation for 4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione?
The canonical SMILES for 4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione is C=C/C=C(\C)C1(O)CSC(=S)N1Cc1cccnc1.
What is the InChIKey of 4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione?
The InChIKey is XQXFSAMCEMWQBS-VZUCSPMQSA-N. The full InChI is InChI=1S/C14H16N2OS2/c1-3-5-11(2)14(17)10-19-13(18)16(14)9-12-6-4-7-15-8-12/h3-8,17H,1,9-10H2,2H3/b11-5+.
What are the key properties of 4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione?
4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione has a molecular weight of 292.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(2E)-penta-2,4-dien-2-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione is sourced from PubChem (CID 145001099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).