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Chemical ID: 7140411
Chemical ID:
7140411
Name [?]:
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-phenyl]methylene]-2-(2,4-dimethoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1OCc2ccccc2Cl)C=C3C(=O)NC(=Nc4ccc(cc4OC)OC)S3
InChi [?]:
InChI=1/C27H25ClN2O5S/c1-4-34-24-13-17(9-12-22(24)35-16-18-7-5-6-8-20(18)28)14-25-26(31)30-27(36-25)29-21-11-10-19(32-2)15-23(21)33-3/h5-15H,4,16H2,1-3H3,(H,29,30,31)
InChi Info:
AuxInfo=1/1/N:1,35,33,2,14,15,13,16,7,28,27,8,5,19,30,11,6,12,29,17,26,9,31,4,20,21,24,18,25,23,22,34,32,3,10,36/rA:36nCCOCCCCCCOCCCCCCCClCCCONCNCCCCCCOCOCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s6;w19;s20;d21;s21;s23;w24;s25;s26;d27;s28;d29;d26s30;s31;s32;s29;s34;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25ClN2O5S |
All Atoms: | 61 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6295 |
Area: | 776.594 |
Solvation: | -7.78533 |
Coulombic: | -58.8784 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 525.017 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.24 |
LogP (Chemaxon): | 5.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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