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Chemical ID: 6616674
Chemical ID:
6616674
Name [?]:
5-[(4-diethylaminophenyl)methylene]-2-(4-ethoxyphenyl)imino-3-ethyl-thiazolidin-4-one
SMILES [?]:
CCN1C(=O)C(=Cc2ccc(cc2)N(CC)CC)SC1=Nc3ccc(cc3)OCC
InChi [?]:
InChI=1/C24H29N3O2S/c1-5-26(6-2)20-13-9-18(10-14-20)17-22-23(28)27(7-3)24(30-22)25-19-11-15-21(16-12-19)29-8-4/h9-17H,5-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:16,18,1,30,15,17,2,29,9,13,23,27,10,12,24,26,7,8,22,11,25,6,4,20,21,14,3,5,28,19/E:(1,2)(5,6)(9,10)(11,12)(13,14)(15,16)/rA:30nCCNCOCCCCCCCCNCCCCSCNCCCCCCOCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;s15;s14;s17;s6;s3s19;w20;s21;s22;d23;s24;d25;d22s26;s25;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29N3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8038 |
Area: | 655.501 |
Solvation: | -3.58376 |
Coulombic: | -38.776 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 423.572 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.05 |
LogP (Chemaxon): | 5.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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