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Chemical ID: 6467858
Chemical ID:
6467858
Name [?]:
2-(4-ethoxyphenyl)imino-5-[(4-hydroxyphenyl)methylene]-3-propyl-thiazolidin-4-one
SMILES [?]:
CCCN1C(=O)C(=Cc2ccc(cc2)O)SC1=Nc3ccc(cc3)OCC
InChi [?]:
InChI=1/C21H22N2O3S/c1-3-13-23-20(25)19(14-15-5-9-17(24)10-6-15)27-21(23)22-16-7-11-18(12-8-16)26-4-2/h5-12,14,24H,3-4,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,26,10,14,20,24,11,13,21,23,3,8,9,19,12,22,7,5,17,18,4,15,6,25,16/E:(5,6)(7,8)(9,10)(11,12)/rA:27nCCCNCOCCCCCCCCOSCNCCCCCCOCC/rB:s1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s12;s7;s4s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4589 |
Area: | 579.965 |
Solvation: | -4.04021 |
Coulombic: | -48.6205 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.477 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.95 |
LogP (Chemaxon): | 5.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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