Chemical ID: 7975023

CC(C)c1ccc(cc1)c2csc(n2)CSc3ccccc3C(=O)O
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

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Descriptor Annotations

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