Chemical ID: 7466994

Cc1cc(c(c(c1)OCc2ccc(cc2)c3nc(c(s3)C(=O)O)C)C)C
Chemical ID:
7466994
Name [?]:
4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-thiazole-5-carboxylic acid
SMILES [?]:
Cc1cc(c(c(c1)OCc2ccc(cc2)c3nc(c(s3)C(=O)O)C)C)C
InChi [?]:
InChI=1/C21H21NO3S/c1-12-9-13(2)14(3)18(10-12)25-11-16-5-7-17(8-6-16)20-22-15(4)19(26-20)21(23)24/h5-10H,11H2,1-4H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,26,25,24,11,15,12,14,3,7,9,2,4,5,18,10,13,6,19,16,21,17,22,23,8,20/E:(5,6)(7,8)(23,24)/rA:26nCCCCCCCOCCCCCCCCNCCSCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s17;d18;s16s19;s19;d21;s21;s18;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21NO3S
All Atoms:47
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.7808
Area:600.775
Solvation:-3.23854
Coulombic:-42.493
Bond Count [?]
All:28
Single:19
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:367.462
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.61
LogP (Chemaxon):5.05

Name Annotations

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Descriptor Annotations

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