Chemical ID: 7428460

COc1ccc(cc1)Cc2cnc(s2)NC(=O)C3Cc4ccccc4C(=O)O3
Chemical ID:
7428460
Name [?]:
N-[5-[(4-methoxyphenyl)methyl]thiazol-2-yl]-1-oxo-isochroman-3-carboxamide
SMILES [?]:
COc1ccc(cc1)Cc2cnc(s2)NC(=O)C3Cc4ccccc4C(=O)O3
InChi [?]:
InChI=1/C21H18N2O4S/c1-26-15-8-6-13(7-9-15)10-16-12-22-21(28-16)23-19(24)18-11-14-4-2-3-5-17(14)20(25)27-18/h2-9,12,18H,10-11H2,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,22,23,21,24,5,7,4,8,9,19,11,6,20,3,10,25,18,16,26,13,12,15,17,27,2,28,14/E:(6,7)(8,9)/rA:28cCOCCCCCCCCCNCSNCOCCCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s10s13;s13;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s25;d26;s18s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18N2O4S
All Atoms:46
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:8.63694
Area:615.759
Solvation:-6.75703
Coulombic:-52.0655
Bond Count [?]
All:31
Single:21
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:394.445
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.51
LogP (Chemaxon):3.54

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