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Chemical ID: 7141658
Chemical ID:
7141658
Name [?]:
3-[5-[(2-allyloxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-4-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1N2C(=O)C(=Cc3ccccc3OCC=C)SC2=S)C(=O)O
InChi [?]:
InChI=1/C21H17NO4S2/c1-3-10-26-17-7-5-4-6-14(17)12-18-19(23)22(21(27)28-18)16-11-15(20(24)25)9-8-13(16)2/h3-9,11-12H,1,10H2,2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:22,1,21,15,16,14,17,3,4,20,6,12,2,13,5,7,18,11,9,26,24,8,10,27,28,19,25,23/E:(24,25)/rA:28nCCCCCCCNCOCCCCCCCCOCCCSCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;d21;s11;s8s23;d24;s5;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17NO4S2 |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.1079 |
Area: | 626.537 |
Solvation: | -3.55554 |
Coulombic: | -56.3717 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.76 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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