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Chemical ID: 7140877
Chemical ID:
7140877
Name [?]:
methyl 4-[[2-(3,4-dimethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
Cc1ccc(cc1C)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)OC)S2
InChi [?]:
InChI=1/C20H18N2O3S/c1-12-4-9-16(10-13(12)2)21-20-22-18(23)17(26-20)11-14-5-7-15(8-6-14)19(24)25-3/h4-11H,1-3H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,8,25,3,17,21,18,20,4,6,15,2,7,16,19,5,14,12,22,10,9,11,13,23,24,26/E:(5,6)(7,8)/rA:26nCCCCCCCCNCNCOCCCCCCCCCOOCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;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: | 11.9109 |
Area: | 586.962 |
Solvation: | -2.76318 |
Coulombic: | -49.3723 |
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: | 3.9 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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