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Chemical ID: 7140869
Chemical ID:
7140869
Name [?]:
methyl 4-[[2-(2-ethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
CCc1ccccc1N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)OC)S2
InChi [?]:
InChI=1/C20H18N2O3S/c1-3-14-6-4-5-7-16(14)21-20-22-18(23)17(26-20)12-13-8-10-15(11-9-13)19(24)25-2/h4-12H,3H2,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,25,2,5,6,4,7,17,21,18,20,15,16,3,19,8,14,12,22,10,9,11,13,23,24,26/E:(8,9)(10,11)/rA:26nCCCCCCCCNCNCOCCCCCCCCCOOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s24;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O3S |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8879 |
Area: | 584.665 |
Solvation: | -2.72873 |
Coulombic: | -50.1115 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 366.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.72 |
LogP (Chemaxon): | 4.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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