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Chemical ID: 4361162
Chemical ID:
4361162
Name [?]:
5-[(4-isopropoxy-3-methoxy-phenyl)methylene]-3-phenyl-thiazolidine-2,4-dione
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C=C2C(=O)N(C(=O)S2)c3ccccc3
InChi [?]:
InChI=1/C20H19NO4S/c1-13(2)25-16-10-9-14(11-17(16)24-3)12-18-19(22)21(20(23)26-18)15-7-5-4-6-8-15/h4-13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,12,24,23,25,22,26,7,6,9,13,2,8,21,5,10,14,15,18,17,16,19,11,4,20/E:(1,2)(5,6)(7,8)/rA:26nCCCOCCCCCCOCCCCONCOSCCCCCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;s17;d18;s14s18;s17;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.58517 |
Area: | 568.579 |
Solvation: | -5.62931 |
Coulombic: | -42.9005 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 369.435 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.59 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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