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Chemical ID: 6469295
Chemical ID:
6469295
Name [?]:
methyl 4-[[2-(2,5-dimethylphenyl)imino-3-methyl-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
Cc1ccc(c(c1)N=C2N(C(=O)C(=Cc3ccc(cc3)C(=O)OC)S2)C)C
InChi [?]:
InChI=1/C21H20N2O3S/c1-13-5-6-14(2)17(11-13)22-21-23(3)19(24)18(27-21)12-15-7-9-16(10-8-15)20(25)26-4/h5-12H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,26,24,3,4,16,20,17,19,7,14,2,5,15,18,6,13,11,21,9,8,10,12,22,23,25/E:(7,8)(9,10)/rA:27nCCCCCCCNCNCOCCCCCCCCCOOCSCC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s23;s9s13;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9709 |
Area: | 587.519 |
Solvation: | -2.71704 |
Coulombic: | -45.5072 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.461 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.83 |
LogP (Chemaxon): | 5.08 |
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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