3-cyclohexyl-2-(4-ethoxyphenyl)imino-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol

C27H29N3O2S — CID 135494782

IUPAC3-cyclohexyl-2-(4-ethoxyphenyl)imino-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol
SMILESCCOc1ccc(/N=c2\sc(/C=C3/C(C)=Nc4ccccc43)c(O)n2C2CCCCC2)cc1
InChIInChI=1S/C27H29N3O2S/c1-3-32-21-15-13-19(14-16-21)29-27-30(20-9-5-4-6-10-20)26(31)25(33-27)17-23-18(2)28-24-12-8-7-11-22(23)24/h7-8,11-17,20,31H,3-6,9-10H2,1-2H3/b23-17-,29-27-
InChIKeyKWDIAFKREUTROY-MFOAPDLGSA-N
MW459.62 g/mol
LogP7.04
Rot. Bonds5

About 3-cyclohexyl-2-(4-ethoxyphenyl)imino-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol

3-cyclohexyl-2-(4-ethoxyphenyl)imino-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol (PubChem CID 135494782) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 3-cyclohexyl-2-(4-ethoxyphenyl)imino-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol.

Molecular Properties

Compound Name3-cyclohexyl-2-(4-ethoxyphenyl)imino-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol
PubChem CID135494782
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name3-cyclohexyl-2-(4-ethoxyphenyl)imino-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol
SMILESCCOc1ccc(/N=c2\sc(/C=C3/C(C)=Nc4ccccc43)c(O)n2C2CCCCC2)cc1
InChIInChI=1S/C27H29N3O2S/c1-3-32-21-15-13-19(14-16-21)29-27-30(20-9-5-4-6-10-20)26(31)25(33-27)17-23-18(2)28-24-12-8-7-11-22(23)24/h7-8,11-17,20,31H,3-6,9-10H2,1-2H3/b23-17-,29-27-
InChIKeyKWDIAFKREUTROY-MFOAPDLGSA-N
XLogP7.04
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(4-ethoxyphenyl)imino-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol?
The IUPAC name of 3-cyclohexyl-2-(4-ethoxyphenyl)imino-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol (CID 135494782) is 3-cyclohexyl-2-(4-ethoxyphenyl)imino-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol.
What is the SMILES notation for 3-cyclohexyl-2-(4-ethoxyphenyl)imino-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol?
The canonical SMILES for 3-cyclohexyl-2-(4-ethoxyphenyl)imino-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol is CCOc1ccc(/N=c2\sc(/C=C3/C(C)=Nc4ccccc43)c(O)n2C2CCCCC2)cc1.
What is the InChIKey of 3-cyclohexyl-2-(4-ethoxyphenyl)imino-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol?
The InChIKey is KWDIAFKREUTROY-MFOAPDLGSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-3-32-21-15-13-19(14-16-21)29-27-30(20-9-5-4-6-10-20)26(31)25(33-27)17-23-18(2)28-24-12-8-7-11-22(23)24/h7-8,11-17,20,31H,3-6,9-10H2,1-2H3/b23-17-,29-27-.
What are the key properties of 3-cyclohexyl-2-(4-ethoxyphenyl)imino-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol?
3-cyclohexyl-2-(4-ethoxyphenyl)imino-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol has a molecular weight of 459.62 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(4-ethoxyphenyl)imino-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazol-4-ol is sourced from PubChem (CID 135494782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).