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Chemical ID: 4340614
Chemical ID:
4340614
Name [?]:
3-(4-diethylaminophenyl)-5-(p-tolylmethylene)-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCN(CC)c1ccc(cc1)N2C(=O)C(=Cc3ccc(cc3)C)SC2=S
InChi [?]:
InChI=1/C21H22N2OS2/c1-4-22(5-2)17-10-12-18(13-11-17)23-20(24)19(26-21(23)25)14-16-8-6-15(3)7-9-16/h6-14H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,23,2,4,19,21,18,22,7,11,8,10,16,20,17,6,9,15,13,25,3,12,14,26,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:26nCCNCCCCCCCCNCOCCCCCCCCCSCS/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s20;s15;s12s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2OS2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9128 |
Area: | 601.035 |
Solvation: | -2.11311 |
Coulombic: | -26.4811 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.544 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.88 |
LogP (Chemaxon): | 5.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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