3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione

C18H20N2OS2 — CID 135719223

IUPAC3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
SMILESCCCCCCn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C18H20N2OS2/c1-2-3-4-7-10-20-17(21)16(23-18(20)22)11-13-12-19-15-9-6-5-8-14(13)15/h5-6,8-9,11-12,21H,2-4,7,10H2,1H3/b13-11+
InChIKeyKQULAYVRTGCECH-ACCUITESSA-N
MW344.50 g/mol
LogP5.82
Rot. Bonds6

About 3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione

3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione (PubChem CID 135719223) has the molecular formula C18H20N2OS2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
PubChem CID135719223
Molecular FormulaC18H20N2OS2
Molecular Weight344.50 g/mol
Exact Mass344.10
IUPAC Name3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
SMILESCCCCCCn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C18H20N2OS2/c1-2-3-4-7-10-20-17(21)16(23-18(20)22)11-13-12-19-15-9-6-5-8-14(13)15/h5-6,8-9,11-12,21H,2-4,7,10H2,1H3/b13-11+
InChIKeyKQULAYVRTGCECH-ACCUITESSA-N
XLogP5.82
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione (CID 135719223) is 3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione is CCCCCCn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S.
What is the InChIKey of 3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione?
The InChIKey is KQULAYVRTGCECH-ACCUITESSA-N. The full InChI is InChI=1S/C18H20N2OS2/c1-2-3-4-7-10-20-17(21)16(23-18(20)22)11-13-12-19-15-9-6-5-8-14(13)15/h5-6,8-9,11-12,21H,2-4,7,10H2,1H3/b13-11+.
What are the key properties of 3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione?
3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione has a molecular weight of 344.50 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135719223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).