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Chemical ID: 7975023
Chemical ID:
7975023
Name [?]:
2-[[4-(4-isopropylphenyl)thiazol-2-yl]methylsulfanyl]benzoic acid
SMILES [?]:
CC(C)c1ccc(cc1)c2csc(n2)CSc3ccccc3C(=O)O
InChi [?]:
InChI=1/C20H19NO2S2/c1-13(2)14-7-9-15(10-8-14)17-11-25-19(21-17)12-24-18-6-4-3-5-16(18)20(22)23/h3-11,13H,12H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,20,19,21,18,5,9,6,8,11,15,2,4,7,22,10,17,13,23,14,24,25,16,12/E:(1,2)(7,8)(9,10)(22,23)/rA:25nCCCCCCCCCCCSCNCSCCCCCCCOO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s22;d23;s23;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7182,-.4975,-1.2568;.7309,-.5033,1.2229;2.0509,-.1461,1.4314;2.7234,-.6003,2.5477;2.07,-1.4204,3.4658;.74,-1.7771,3.2506;.0758,-1.3124,2.1337;2.7876,-1.9122,4.6674;2.1658,-2.7228,5.5787;3.4884,-2.971,6.7543;4.6914,-2.0109,5.9511;4.0512,-1.5856,4.8895;6.1142,-1.7393,6.3669;6.1674,-.2566,7.4036;7.896,-.1769,7.7353;8.7549,-1.1322,7.2031;10.1074,-1.0671,7.4639;10.6222,-.0523,8.2564;9.7883,.9031,8.7933;8.4152,.8555,8.5343;7.5177,1.8737,9.105;6.3247,1.8285,8.8772;8.019,2.8558,9.88;
Chemical Details
Atom Count
Formula: | C20H19NO2S2 |
All Atoms: | 44 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9566 |
Area: | 592.973 |
Solvation: | -2.8677 |
Coulombic: | -36.2519 |
Bond Count [?]
All: | 46 |
Single: | 37 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 369.502 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.7 |
LogP (Chemaxon): | 5.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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