Chemical ID: 4303622

c1ccc(cc1)Oc2ccc(cc2)Nc3nc(cs3)c4cccc(c4)N5C(=O)c6ccccc6C5=O
Chemical ID:
4303622
Name [?]:
2-[3-[2-(4-phenoxyphenyl)aminothiazol-4-yl]phenyl]isoindoline-1,3-dione
SMILES [?]:
c1ccc(cc1)Oc2ccc(cc2)Nc3nc(cs3)c4cccc(c4)N5C(=O)c6ccccc6C5=O
InChi [?]:
InChI=1/C29H19N3O3S/c33-27-24-11-4-5-12-25(24)28(34)32(27)21-8-6-7-19(17-21)26-18-36-29(31-26)30-20-13-15-23(16-14-20)35-22-9-2-1-3-10-22/h1-18H,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,2,6,31,32,22,21,23,3,5,30,33,10,12,9,13,25,18,20,11,24,4,8,29,34,17,27,35,15,14,16,26,28,36,7,19/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(24,25)(27,28)(33,34)/rA:36nCCCCCCOCCCCCCNCNCCSCCCCCCNCOCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s24;s26;d27;s27;s29;d30;s31;d32;d29s33;s26s34;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H19N3O3S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:14.1043
Area:716.829
Solvation:-3.8164
Coulombic:-54.6862
Bond Count [?]
All:41
Single:25
Double:16
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:489.546
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:6.23
LogP (Chemaxon):6.33

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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