3-ethyl-5-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)imino-1,3-thiazol-4-ol

C21H19N3OS — CID 135467635

IUPAC3-ethyl-5-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)imino-1,3-thiazol-4-ol
SMILESCCn1c(O)c(/C=C2\C=Nc3ccccc32)s/c1=N/c1ccc(C)cc1
InChIInChI=1S/C21H19N3OS/c1-3-24-20(25)19(12-15-13-22-18-7-5-4-6-17(15)18)26-21(24)23-16-10-8-14(2)9-11-16/h4-13,25H,3H2,1-2H3/b15-12+,23-21+
InChIKeyBQROFOFHZKREBH-VDKKTQQSSA-N
MW361.47 g/mol
LogP5.07
Rot. Bonds3

About 3-ethyl-5-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)imino-1,3-thiazol-4-ol

3-ethyl-5-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)imino-1,3-thiazol-4-ol (PubChem CID 135467635) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-ethyl-5-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)imino-1,3-thiazol-4-ol.

Molecular Properties

Compound Name3-ethyl-5-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)imino-1,3-thiazol-4-ol
PubChem CID135467635
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name3-ethyl-5-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)imino-1,3-thiazol-4-ol
SMILESCCn1c(O)c(/C=C2\C=Nc3ccccc32)s/c1=N/c1ccc(C)cc1
InChIInChI=1S/C21H19N3OS/c1-3-24-20(25)19(12-15-13-22-18-7-5-4-6-17(15)18)26-21(24)23-16-10-8-14(2)9-11-16/h4-13,25H,3H2,1-2H3/b15-12+,23-21+
InChIKeyBQROFOFHZKREBH-VDKKTQQSSA-N
XLogP5.07
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)imino-1,3-thiazol-4-ol?
The IUPAC name of 3-ethyl-5-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)imino-1,3-thiazol-4-ol (CID 135467635) is 3-ethyl-5-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)imino-1,3-thiazol-4-ol.
What is the SMILES notation for 3-ethyl-5-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)imino-1,3-thiazol-4-ol?
The canonical SMILES for 3-ethyl-5-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)imino-1,3-thiazol-4-ol is CCn1c(O)c(/C=C2\C=Nc3ccccc32)s/c1=N/c1ccc(C)cc1.
What is the InChIKey of 3-ethyl-5-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)imino-1,3-thiazol-4-ol?
The InChIKey is BQROFOFHZKREBH-VDKKTQQSSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-3-24-20(25)19(12-15-13-22-18-7-5-4-6-17(15)18)26-21(24)23-16-10-8-14(2)9-11-16/h4-13,25H,3H2,1-2H3/b15-12+,23-21+.
What are the key properties of 3-ethyl-5-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)imino-1,3-thiazol-4-ol?
3-ethyl-5-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)imino-1,3-thiazol-4-ol has a molecular weight of 361.47 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(Z)-indol-3-ylidenemethyl]-2-(4-methylphenyl)imino-1,3-thiazol-4-ol is sourced from PubChem (CID 135467635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).