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Chemical ID: 6461892
Chemical ID:
6461892
Name [?]:
5-[(4-isopropoxy-3-methoxy-phenyl)methylene]-2-(p-tolylimino)thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OC(C)C)S2
InChi [?]:
InChI=1/C21H22N2O3S/c1-13(2)26-17-10-7-15(11-18(17)25-4)12-19-20(24)23-21(27-19)22-16-8-5-14(3)6-9-16/h5-13H,1-4H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:25,26,1,22,3,7,16,4,6,17,20,14,24,2,15,5,18,19,13,11,9,8,10,12,21,23,27/E:(1,2)(5,6)(8,9)/rA:27nCCCCCCCNCNCOCCCCCCCCOCOCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s24;s24;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.98076 |
Area: | 604.907 |
Solvation: | -5.14193 |
Coulombic: | -43.3018 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.477 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.97 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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