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Chemical ID: 4636613
Chemical ID:
4636613
Name [?]:
2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
CCc1ccc(cc1)N=C2NC(=O)C(=Cc3cc(c(c(c3)OC)OC)OC)S2
InChi [?]:
InChI=1/C21H22N2O4S/c1-5-13-6-8-15(9-7-13)22-21-23-20(24)18(28-21)12-14-10-16(25-2)19(27-4)17(11-14)26-3/h6-12H,5H2,1-4H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,23,27,25,2,4,8,5,7,21,17,15,3,16,6,20,18,14,19,12,10,9,11,13,22,26,24,28/E:(2,3)(6,7)(8,9)(10,11)(16,17)(25,26)/rA:28nCCCCCCCCNCNCOCCCCCCCCOCOCOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s18;s26;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.05066 |
Area: | 614.323 |
Solvation: | -6.30741 |
Coulombic: | -50.607 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.34 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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