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Chemical ID: 7142380
Chemical ID:
7142380
Name [?]:
3-(5-cinnamylidene-4-oxo-2-thioxo-thiazolidin-3-yl)-4-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1N2C(=O)C(=CC=Cc3ccccc3)SC2=S)C(=O)O
InChi [?]:
InChI=1/C20H15NO3S2/c1-13-10-11-15(19(23)24)12-16(13)21-18(22)17(26-20(21)25)9-5-8-14-6-3-2-4-7-14/h2-12H,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,13,16,20,14,12,3,4,6,2,15,5,7,11,9,24,22,8,10,25,26,23,21/E:(3,4)(6,7)(23,24)/rA:26nCCCCCCCNCOCCCCCCCCCCSCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;w13;s14;s15;d16;s17;d18;d15s19;s11;s8s21;d22;s5;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15NO3S2 |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.4562 |
Area: | 601.517 |
Solvation: | -2.58171 |
Coulombic: | -48.7034 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.72 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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