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

C22H21N3OS2 — CID 135420993

IUPAC3-[4-(diethylamino)phenyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
SMILESCCN(CC)c1ccc(-n2c(O)c(/C=C3\C=Nc4ccccc43)sc2=S)cc1
InChIInChI=1S/C22H21N3OS2/c1-3-24(4-2)16-9-11-17(12-10-16)25-21(26)20(28-22(25)27)13-15-14-23-19-8-6-5-7-18(15)19/h5-14,26H,3-4H2,1-2H3/b15-13+
InChIKeyPWKOFGTWDRTVRG-FYWRMAATSA-N
MW407.56 g/mol
LogP6.08
Rot. Bonds5

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

3-[4-(diethylamino)phenyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione (PubChem CID 135420993) has the molecular formula C22H21N3OS2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 3-[4-(diethylamino)phenyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-[4-(diethylamino)phenyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
PubChem CID135420993
Molecular FormulaC22H21N3OS2
Molecular Weight407.56 g/mol
Exact Mass407.11
IUPAC Name3-[4-(diethylamino)phenyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
SMILESCCN(CC)c1ccc(-n2c(O)c(/C=C3\C=Nc4ccccc43)sc2=S)cc1
InChIInChI=1S/C22H21N3OS2/c1-3-24(4-2)16-9-11-17(12-10-16)25-21(26)20(28-22(25)27)13-15-14-23-19-8-6-5-7-18(15)19/h5-14,26H,3-4H2,1-2H3/b15-13+
InChIKeyPWKOFGTWDRTVRG-FYWRMAATSA-N
XLogP6.08
TPSA40.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)phenyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-[4-(diethylamino)phenyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione (CID 135420993) is 3-[4-(diethylamino)phenyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-[4-(diethylamino)phenyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-[4-(diethylamino)phenyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione is CCN(CC)c1ccc(-n2c(O)c(/C=C3\C=Nc4ccccc43)sc2=S)cc1.
What is the InChIKey of 3-[4-(diethylamino)phenyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione?
The InChIKey is PWKOFGTWDRTVRG-FYWRMAATSA-N. The full InChI is InChI=1S/C22H21N3OS2/c1-3-24(4-2)16-9-11-17(12-10-16)25-21(26)20(28-22(25)27)13-15-14-23-19-8-6-5-7-18(15)19/h5-14,26H,3-4H2,1-2H3/b15-13+.
What are the key properties of 3-[4-(diethylamino)phenyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione?
3-[4-(diethylamino)phenyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione has a molecular weight of 407.56 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)phenyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135420993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).