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Chemical ID: 7142091
Chemical ID:
7142091
Name [?]:
3-[5-[(4-carboxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-4-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1N2C(=O)C(=Cc3ccc(cc3)C(=O)O)SC2=S)C(=O)O
InChi [?]:
InChI=1/C19H13NO5S2/c1-10-2-5-13(18(24)25)9-14(10)20-16(21)15(27-19(20)26)8-11-3-6-12(7-4-11)17(22)23/h2-9H,1H3,(H,22,23)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,14,18,4,15,17,12,6,2,13,16,5,7,11,9,19,25,23,8,10,20,21,26,27,24,22/E:(3,4)(6,7)(22,23)(24,25)/rA:27nCCCCCCCNCOCCCCCCCCCOOSCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s11;s8s22;d23;s5;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13NO5S2 |
All Atoms: | 40 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.5525 |
Area: | 594.07 |
Solvation: | -3.29927 |
Coulombic: | -74.3889 |
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: | 2.85 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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