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Chemical ID: 4361712
Chemical ID:
4361712
Name [?]:
5-[(4-diethylamino-2-methoxy-phenyl)methylene]-3-phenyl-thiazolidine-2,4-dione
SMILES [?]:
CCN(CC)c1ccc(c(c1)OC)C=C2C(=O)N(C(=O)S2)c3ccccc3
InChi [?]:
InChI=1/C21H22N2O3S/c1-4-22(5-2)17-12-11-15(18(14-17)26-3)13-19-20(24)23(21(25)27-19)16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,13,2,4,25,24,26,23,27,8,7,14,11,9,22,6,10,15,16,19,3,18,17,20,12,21/E:(1,2)(4,5)(7,8)(9,10)/rA:27nCCNCCCCCCCCOCCCCONCOSCCCCCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s10;s12;s9;w14;s15;d16;s16;s18;d19;s15s19;s18;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1285 |
Area: | 592.467 |
Solvation: | -3.68321 |
Coulombic: | -42.5686 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 382.477 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.11 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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