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Chemical ID: 6617003
Chemical ID:
6617003
Name [?]:
3-(2-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylene]thiazolidine-2,4-dione
SMILES [?]:
CCOc1ccc(cc1OCC)C=C2C(=O)N(C(=O)S2)c3ccccc3Cl
InChi [?]:
InChI=1/C20H18ClNO4S/c1-3-25-16-10-9-13(11-17(16)26-4-2)12-18-19(23)22(20(24)27-18)15-8-6-5-7-14(15)21/h5-12H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,11,24,23,25,22,6,5,8,13,7,26,21,4,9,14,15,18,27,17,16,19,3,10,20/rA:27nCCOCCCCCCOCCCCCONCOSCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;w13;s14;d15;s15;s17;d18;s14s18;s17;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClNO4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.50676 |
Area: | 602.192 |
Solvation: | -5.54805 |
Coulombic: | -43.3391 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 403.88 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.17 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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