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Chemical ID: 5841788
Chemical ID:
5841788
Name [?]:
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-phenyl]methylene]-3-phenyl-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1OCc2ccccc2Cl)C=C3C(=O)N(C(=S)S3)c4ccccc4
InChi [?]:
InChI=1/C25H20ClNO3S2/c1-2-29-22-14-17(12-13-21(22)30-16-18-8-6-7-11-20(18)26)15-23-24(28)27(25(31)32-23)19-9-4-3-5-10-19/h3-15H,2,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,30,29,31,14,15,13,28,32,16,7,8,5,19,11,6,12,27,17,9,4,20,21,24,18,23,22,3,10,25,26/E:(4,5)(9,10)/rA:32nCCOCCCCCCOCCCCCCCClCCCONCSSCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s6;w19;s20;d21;s21;s23;d24;s20s24;s23;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20ClNO3S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0642 |
Area: | 708.939 |
Solvation: | -4.65933 |
Coulombic: | -36.8493 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 482.016 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.71 |
LogP (Chemaxon): | 6.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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