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Chemical ID: 6469294
Chemical ID:
6469294
Name [?]:
4-[[2-(2,5-dimethylphenyl)imino-3-ethyl-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
CCN1C(=O)C(=Cc2ccc(cc2)C(=O)O)SC1=Nc3cc(ccc3C)C
InChi [?]:
InChI=1/C21H20N2O3S/c1-4-23-19(24)18(12-15-7-9-16(10-8-15)20(25)26)27-21(23)22-17-11-13(2)5-6-14(17)3/h5-12H,4H2,1-3H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,27,26,2,23,24,9,13,10,12,21,7,22,25,8,11,20,6,4,14,18,19,3,5,15,16,17/E:(7,8)(9,10)(25,26)/rA:27nCCNCOCCCCCCCCCOOSCNCCCCCCCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s6;s3s17;w18;s19;s20;d21;s22;d23;d20s24;s25;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6492 |
Area: | 570.702 |
Solvation: | -2.61837 |
Coulombic: | -53.5192 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.461 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.93 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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