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Chemical ID: 7217319
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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