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Chemical ID: 6453942
Chemical ID:
6453942
Name [?]:
3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-[(2-hydroxy-3-methoxy-phenyl)methylene]thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1C)N=C2N(C(=O)C(=Cc3cccc(c3O)OC)S2)c4ccc(c(c4)C)C
InChi [?]:
InChI=1/C27H26N2O3S/c1-16-9-11-21(13-18(16)3)28-27-29(22-12-10-17(2)19(4)14-22)26(31)24(33-27)15-20-7-6-8-23(32-5)25(20)30/h6-15,30H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,33,8,32,24,18,17,19,3,28,4,27,6,31,15,2,29,7,30,16,5,26,20,14,21,12,10,9,11,22,13,23,25/rA:33nCCCCCCCCNCNCOCCCCCCCCOOCSCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s20;s23;s10s14;s11;s26;d27;s28;d29;d26s30;s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2155 |
Area: | 623.091 |
Solvation: | -4.36182 |
Coulombic: | -48.9139 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 458.573 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.06 |
LogP (Chemaxon): | 7.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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