Chemical ID: 5278954

Cc1cccc(c1)Cc2cnc(s2)NC(=O)C3(Cc4ccccc4C(=O)O3)C
Chemical ID:
5278954
Name [?]:
3-methyl-N-[5-(m-tolylmethyl)thiazol-2-yl]-1-oxo-isochroman-3-carboxamide
SMILES [?]:
Cc1cccc(c1)Cc2cnc(s2)NC(=O)C3(Cc4ccccc4C(=O)O3)C
InChi [?]:
InChI=1/C22H20N2O3S/c1-14-6-5-7-15(10-14)11-17-13-23-21(28-17)24-20(26)22(2)12-16-8-3-4-9-18(16)19(25)27-22/h3-10,13H,11-12H2,1-2H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,28,21,22,4,3,5,20,23,7,8,18,10,2,6,19,9,24,25,15,12,17,11,14,26,16,27,13/rA:28cCCCCCCCCCCNCSNCOCCCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s24;d25;s17s25;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20N2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.471
Area:602.036
Solvation:-3.57988
Coulombic:-48.3423
Bond Count [?]
All:31
Single:21
Double:10
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:392.472
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.14
LogP (Chemaxon):4.46

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Descriptor Annotations

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