(E)-N-[4-(2,4-diethoxyphenyl)-1,3-thiazol-2-yl]-1-(1H-indol-3-yl)methanimine

C22H21N3O2S — CID 135931723

IUPAC(E)-N-[4-(2,4-diethoxyphenyl)-1,3-thiazol-2-yl]-1-(1H-indol-3-yl)methanimine
SMILESCCOc1ccc(-c2csc(/N=C/c3c[nH]c4ccccc34)n2)c(OCC)c1
InChIInChI=1S/C22H21N3O2S/c1-3-26-16-9-10-18(21(11-16)27-4-2)20-14-28-22(25-20)24-13-15-12-23-19-8-6-5-7-17(15)19/h5-14,23H,3-4H2,1-2H3/b24-13+
InChIKeyBQOKRGNGLBKKAI-ZMOGYAJESA-N
MW391.50 g/mol
LogP5.84
Rot. Bonds7

About (E)-N-[4-(2,4-diethoxyphenyl)-1,3-thiazol-2-yl]-1-(1H-indol-3-yl)methanimine

(E)-N-[4-(2,4-diethoxyphenyl)-1,3-thiazol-2-yl]-1-(1H-indol-3-yl)methanimine (PubChem CID 135931723) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is (E)-N-[4-(2,4-diethoxyphenyl)-1,3-thiazol-2-yl]-1-(1H-indol-3-yl)methanimine.

Molecular Properties

Compound Name(E)-N-[4-(2,4-diethoxyphenyl)-1,3-thiazol-2-yl]-1-(1H-indol-3-yl)methanimine
PubChem CID135931723
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name(E)-N-[4-(2,4-diethoxyphenyl)-1,3-thiazol-2-yl]-1-(1H-indol-3-yl)methanimine
SMILESCCOc1ccc(-c2csc(/N=C/c3c[nH]c4ccccc34)n2)c(OCC)c1
InChIInChI=1S/C22H21N3O2S/c1-3-26-16-9-10-18(21(11-16)27-4-2)20-14-28-22(25-20)24-13-15-12-23-19-8-6-5-7-17(15)19/h5-14,23H,3-4H2,1-2H3/b24-13+
InChIKeyBQOKRGNGLBKKAI-ZMOGYAJESA-N
XLogP5.84
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(2,4-diethoxyphenyl)-1,3-thiazol-2-yl]-1-(1H-indol-3-yl)methanimine?
The IUPAC name of (E)-N-[4-(2,4-diethoxyphenyl)-1,3-thiazol-2-yl]-1-(1H-indol-3-yl)methanimine (CID 135931723) is (E)-N-[4-(2,4-diethoxyphenyl)-1,3-thiazol-2-yl]-1-(1H-indol-3-yl)methanimine.
What is the SMILES notation for (E)-N-[4-(2,4-diethoxyphenyl)-1,3-thiazol-2-yl]-1-(1H-indol-3-yl)methanimine?
The canonical SMILES for (E)-N-[4-(2,4-diethoxyphenyl)-1,3-thiazol-2-yl]-1-(1H-indol-3-yl)methanimine is CCOc1ccc(-c2csc(/N=C/c3c[nH]c4ccccc34)n2)c(OCC)c1.
What is the InChIKey of (E)-N-[4-(2,4-diethoxyphenyl)-1,3-thiazol-2-yl]-1-(1H-indol-3-yl)methanimine?
The InChIKey is BQOKRGNGLBKKAI-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-26-16-9-10-18(21(11-16)27-4-2)20-14-28-22(25-20)24-13-15-12-23-19-8-6-5-7-17(15)19/h5-14,23H,3-4H2,1-2H3/b24-13+.
What are the key properties of (E)-N-[4-(2,4-diethoxyphenyl)-1,3-thiazol-2-yl]-1-(1H-indol-3-yl)methanimine?
(E)-N-[4-(2,4-diethoxyphenyl)-1,3-thiazol-2-yl]-1-(1H-indol-3-yl)methanimine has a molecular weight of 391.50 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(2,4-diethoxyphenyl)-1,3-thiazol-2-yl]-1-(1H-indol-3-yl)methanimine is sourced from PubChem (CID 135931723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).