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Chemical ID: 7140223
Chemical ID:
7140223
Name [?]:
2-(4-butylphenyl)imino-5-[(4-ethoxy-3-methoxy-phenyl)methylene]thiazolidin-4-one
SMILES [?]:
CCCCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OCC)S2
InChi [?]:
InChI=1/C23H26N2O3S/c1-4-6-7-16-8-11-18(12-9-16)24-23-25-22(26)21(29-23)15-17-10-13-19(28-5-2)20(14-17)27-3/h8-15H,4-7H2,1-3H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,28,25,2,27,3,4,6,10,19,7,9,20,23,17,5,18,8,21,22,16,14,12,11,13,15,24,26,29/E:(8,9)(11,12)/rA:29nCCCCCCCCCCNCNCOCCCCCCCCOCOCCS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s27;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O3S |
All Atoms: | 55 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3633 |
Area: | 666.954 |
Solvation: | -5.31059 |
Coulombic: | -44.1526 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 410.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.12 |
LogP (Chemaxon): | 5.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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