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Chemical ID: 6830523
Chemical ID:
6830523
Name [?]:
2-chloro-5-[5-[(4-methoxy-3-methyl-phenyl)methylene]-4-oxo-thiazolidin-2-ylidene]amino-benzoate
SMILES [?]:
Cc1cc(ccc1OC)C=C2C(=O)NC(=Nc3ccc(c(c3)C(=O)[O-])Cl)S2
InChi [?]:
InChI=1/C19H15ClN2O4S/c1-10-7-11(3-6-15(10)26-2)8-16-17(23)22-19(27-16)21-12-4-5-14(20)13(9-12)18(24)25/h3-9H,1-2H3,(H,24,25)(H,21,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,9,5,18,19,6,3,10,22,2,4,17,21,20,7,11,12,23,15,26,16,14,13,24,25,8,27/E:(24,25)/rA:27nCCCCCCCOCCCCONCNCCCCCCCOO-ClS/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;w10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s20;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14ClN2O4S- |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -28.7398 |
Area: | 590.839 |
Solvation: | -43.5107 |
Coulombic: | -36.4735 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 401.844 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.99 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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