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Chemical ID: 7140878
Chemical ID:
7140878
Name [?]:
methyl 4-[[2-(2,5-dimethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
Cc1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)OC)S2)C
InChi [?]:
InChI=1/C20H18N2O3S/c1-12-4-5-13(2)16(10-12)21-20-22-18(23)17(26-20)11-14-6-8-15(9-7-14)19(24)25-3/h4-11H,1-3H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,24,3,4,16,20,17,19,7,14,2,5,15,18,6,13,11,21,9,8,10,12,22,23,25/E:(6,7)(8,9)/rA:26nCCCCCCCNCNCOCCCCCCCCCOOCSC/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;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O3S |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8786 |
Area: | 584.355 |
Solvation: | -2.73027 |
Coulombic: | -49.5428 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 366.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.69 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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