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Chemical ID: 6453074
Chemical ID:
6453074
Name [?]:
3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(4-isopropylphenyl)methylene]thiazolidin-4-one
SMILES [?]:
CCc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(cc3)C(C)C)S2)c4ccc(cc4)CC
InChi [?]:
InChI=1/C29H30N2OS/c1-5-21-9-15-25(16-10-21)30-29-31(26-17-11-22(6-2)12-18-26)28(32)27(33-29)19-23-7-13-24(14-8-23)20(3)4/h7-20H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,33,23,24,2,32,17,21,4,8,28,30,18,20,5,7,27,31,15,22,3,29,16,19,6,26,14,12,10,9,11,13,25/E:(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:33nCCCCCCCCNCNCOCCCCCCCCCCCSCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s10s14;s11;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2OS |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2361 |
Area: | 654.0 |
Solvation: | -2.1139 |
Coulombic: | -28.2372 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 454.627 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 8.01 |
LogP (Chemaxon): | 9.2 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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