Chemical ID: 7217319

CC(C)Oc1ccc(cc1OC)C=C2C(=O)NC(=Nc3ccc(cc3)C#N)S2
Chemical ID:
7217319
Name [?]:
4-[5-[(4-isopropoxy-3-methoxy-phenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzonitrile
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C=C2C(=O)NC(=Nc3ccc(cc3)C#N)S2
InChi [?]:
InChI=1/C21H19N3O3S/c1-13(2)27-17-9-6-15(10-18(17)26-3)11-19-20(25)24-21(28-19)23-16-7-4-14(12-22)5-8-16/h4-11,13H,1-3H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,12,22,24,7,21,25,6,9,13,26,2,23,8,20,5,10,14,15,18,27,19,17,16,11,4,28/E:(1,2)(4,5)(7,8)/rA:28nCCCOCCCCCCOCCCCONCNCCCCCCCNS/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;t26;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19N3O3S
All Atoms:47
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.73533
Area:618.564
Solvation:-5.72876
Coulombic:-45.8966
Bond Count [?]
All:30
Single:20
Double:9
Rotors:5
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:393.46
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.26
LogP (Chemaxon):4.42

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Descriptor Annotations

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