Chemical ID: 6467825

CCN1C(=O)C(=Cc2ccccc2OCC#N)SC1=Nc3ccc(cc3)OCC
Chemical ID:
6467825
Name [?]:
2-[2-[[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILES [?]:
CCN1C(=O)C(=Cc2ccccc2OCC#N)SC1=Nc3ccc(cc3)OCC
InChi [?]:
InChI=1/C22H21N3O3S/c1-3-25-21(26)20(15-16-7-5-6-8-19(16)28-14-13-23)29-22(25)24-17-9-11-18(12-10-17)27-4-2/h5-12,15H,3-4,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,28,10,11,9,12,22,26,23,25,16,15,7,8,21,24,13,6,4,19,17,20,3,5,27,14,18/E:(9,10)(11,12)/rA:29nCCNCOCCCCCCCCOCCNSCNCCCCCCOCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s13;s14;s15;t16;s6;s3s18;w19;s20;s21;d22;s23;d24;d21s25;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21N3O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.9658
Area:633.127
Solvation:-4.86239
Coulombic:-42.853
Bond Count [?]
All:31
Single:21
Double:9
Rotors:7
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:407.487
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.4
LogP (Chemaxon):4.66

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Descriptor Annotations

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