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Chemical ID: 6467764
Chemical ID:
6467764
Name [?]:
5-[(3-chloro-4-hydroxy-phenyl)methylene]-2-(4-ethoxyphenyl)imino-3-propyl-thiazolidin-4-one
SMILES [?]:
CCCN1C(=O)C(=Cc2ccc(c(c2)Cl)O)SC1=Nc3ccc(cc3)OCC
InChi [?]:
InChI=1/C21H21ClN2O3S/c1-3-11-24-20(26)19(13-14-5-10-18(25)17(22)12-14)28-21(24)23-15-6-8-16(9-7-15)27-4-2/h5-10,12-13,25H,3-4,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,27,10,21,25,22,24,11,3,14,8,9,20,23,13,12,7,5,18,15,19,4,16,6,26,17/E:(6,7)(8,9)/rA:28nCCCNCOCCCCCCCCClOSCNCCCCCCOCC/rB:s1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s13;s12;s7;s4s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21ClN2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2392 |
Area: | 610.905 |
Solvation: | -4.03345 |
Coulombic: | -49.0221 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 416.922 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.57 |
LogP (Chemaxon): | 5.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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