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Chemical ID: 7142330
Chemical ID:
7142330
Name [?]:
3-[5-[(4-dimethylaminophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-4-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1N2C(=O)C(=Cc3ccc(cc3)N(C)C)SC2=S)C(=O)O
InChi [?]:
InChI=1/C20H18N2O3S2/c1-12-4-7-14(19(24)25)11-16(12)22-18(23)17(27-20(22)26)10-13-5-8-15(9-6-13)21(2)3/h4-11H,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,20,21,3,14,18,4,15,17,12,6,2,13,5,16,7,11,9,25,23,19,8,10,26,27,24,22/E:(2,3)(5,6)(8,9)(24,25)/rA:27nCCCCCCCNCOCCCCCCCCNCCSCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;s19;s11;s8s22;d23;s5;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O3S2 |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.1237 |
Area: | 602.481 |
Solvation: | -2.9383 |
Coulombic: | -52.9673 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.44 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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