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Chemical ID: 5535935
Chemical ID:
5535935
Name [?]:
methyl 4-[[2-(2,5-dimethylphenyl)imino-3-ethyl-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
CCN1C(=O)C(=Cc2ccc(cc2)C(=O)OC)SC1=Nc3cc(ccc3C)C
InChi [?]:
InChI=1/C22H22N2O3S/c1-5-24-20(25)19(13-16-8-10-17(11-9-16)21(26)27-4)28-22(24)23-18-12-14(2)6-7-15(18)3/h6-13H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,27,17,2,24,25,9,13,10,12,22,7,23,26,8,11,21,6,4,14,19,20,3,5,15,16,18/E:(8,9)(10,11)/rA:28nCCNCOCCCCCCCCCOOCSCNCCCCCCCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;s6;s3s18;w19;s20;s21;d22;s23;d24;d21s25;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2183 |
Area: | 595.413 |
Solvation: | -2.66697 |
Coulombic: | -45.7828 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 394.488 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.26 |
LogP (Chemaxon): | 5.42 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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