Chemical ID: 4152453

Cc1ccc(cc1)c2csc(n2)NC(=O)C(=Cc3ccc(cc3)OC)C#N
Chemical ID:
4152453
Name [?]:
2-cyano-3-(4-methoxyphenyl)-N-[4-(p-tolyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
Cc1ccc(cc1)c2csc(n2)NC(=O)C(=Cc3ccc(cc3)OC)C#N
InChi [?]:
InChI=1/C21H17N3O2S/c1-14-3-7-16(8-4-14)19-13-27-21(23-19)24-20(25)17(12-22)11-15-5-9-18(26-2)10-6-15/h3-11,13H,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,25,3,7,19,23,4,6,20,22,17,26,9,2,18,5,16,21,8,14,11,27,12,13,15,24,10/E:(3,4)(5,6)(7,8)(9,10)/rA:27nCCCCCCCCCSCNNCOCCCCCCCCOCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;s16;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H17N3O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.8461
Area:602.392
Solvation:-4.21371
Coulombic:-38.7808
Bond Count [?]
All:29
Single:18
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:375.445
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.1
LogP (Chemaxon):5.1

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Descriptor Annotations

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