Chemical ID: 6851710

COc1cccc(c1)c2csc(n2)NC(=O)C(=Cc3ccc(cc3)Cl)C#N
Chemical ID:
6851710
Name [?]:
3-(4-chlorophenyl)-2-cyano-N-[4-(3-methoxyphenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
COc1cccc(c1)c2csc(n2)NC(=O)C(=Cc3ccc(cc3)Cl)C#N
InChi [?]:
InChI=1/C20H14ClN3O2S/c1-26-17-4-2-3-14(10-17)18-12-27-20(23-18)24-19(25)15(11-22)9-13-5-7-16(21)8-6-13/h2-10,12H,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,20,24,21,23,18,8,26,10,19,7,17,22,3,9,15,12,25,27,13,14,16,2,11/E:(5,6)(7,8)/rA:27nCOCCCCCCCCSCNNCOCCCCCCCCClCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;s11;s9d12;s12;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s22;s17;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H14ClN3O2S
All Atoms:41
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.2069
Area:615.717
Solvation:-4.18605
Coulombic:-39.1049
Bond Count [?]
All:29
Single:18
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:395.863
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.29
LogP (Chemaxon):5.15

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