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Chemical ID: 7140239
Chemical ID:
7140239
Name [?]:
2-(p-tolylimino)-5-[[4-(p-tolylmethoxy)phenyl]methylene]thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1)COc2ccc(cc2)C=C3C(=O)NC(=Nc4ccc(cc4)C)S3
InChi [?]:
InChI=1/C25H22N2O2S/c1-17-3-7-20(8-4-17)16-29-22-13-9-19(10-14-22)15-23-24(28)27-25(30-23)26-21-11-5-18(2)6-12-21/h3-15H,16H2,1-2H3,(H,26,27,28)
InChi Info:
AuxInfo=1/1/N:1,29,3,7,25,27,4,6,12,14,24,28,11,15,16,8,2,26,13,5,23,10,17,18,21,22,20,19,9,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30nCCCCCCCCOCCCCCCCCCONCNCCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s26;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O2S |
All Atoms: | 52 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0188 |
Area: | 661.295 |
Solvation: | -3.51359 |
Coulombic: | -38.6943 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 414.52 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.59 |
LogP (Chemaxon): | 6.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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