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Chemical ID: 7142408
Chemical ID:
7142408
Name [?]:
3-[5-(2-chloro-3-phenyl-prop-2-enylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-4-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1N2C(=O)C(=CC(=Cc3ccccc3)Cl)SC2=S)C(=O)O
InChi [?]:
InChI=1/C20H14ClNO3S2/c1-12-7-8-14(19(24)25)10-16(12)22-18(23)17(27-20(22)26)11-15(21)9-13-5-3-2-4-6-13/h2-11H,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,16,20,3,4,14,6,12,2,15,5,13,7,11,9,25,23,21,8,10,26,27,24,22/E:(3,4)(5,6)(24,25)/rA:27nCCCCCCCNCOCCCCCCCCCCClSCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;w13;s14;s15;d16;s17;d18;d15s19;s13;s11;s8s22;d23;s5;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14ClNO3S2 |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.393 |
Area: | 603.888 |
Solvation: | -2.70419 |
Coulombic: | -48.2555 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.05 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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