(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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Related Compounds

CID 740465
CID 740465
CID 2085121
CID 2085121
CID 44533696
CID 44533696
CID 136199838
CID 136199838
CID 1970474
CID 1970474
CID 89422251
CID 89422251
CID 2443325
CID 2443325
CID 49860960
CID 49860960
CID 49861004
CID 49861004
CID 49861005
CID 49861005
CID 49860957
CID 49860957
CID 135860253
CID 135860253

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).