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Chemical ID: 6464782
Chemical ID:
6464782
Name [?]:
methyl 4-[3-methyl-5-(o-tolylmethylene)-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
Cc1ccccc1C=C2C(=O)N(C(=Nc3ccc(cc3)C(=O)OC)S2)C
InChi [?]:
InChI=1/C20H18N2O3S/c1-13-6-4-5-7-15(13)12-17-18(23)22(2)20(26-17)21-16-10-8-14(9-11-16)19(24)25-3/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,24,4,5,3,6,17,19,16,20,8,2,18,7,15,9,10,21,13,14,12,11,22,23,25/E:(8,9)(10,11)/rA:26nCCCCCCCCCCONCNCCCCCCCOOCSC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s23;s9s13;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2401 |
Area: | 565.648 |
Solvation: | -2.90108 |
Coulombic: | -45.1889 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 366.435 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.61 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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