Chemical ID: 4628064

CCN(CC)c1ccc(cc1)C=C2C(=O)N=C(S2)N3CCCCCC3
Chemical ID:
4628064
Name [?]:
2-azepan-1-yl-5-[(4-diethylaminophenyl)methylene]thiazol-4-one
SMILES [?]:
CCN(CC)c1ccc(cc1)C=C2C(=O)N=C(S2)N3CCCCCC3
InChi [?]:
InChI=1/C20H27N3OS/c1-3-22(4-2)17-11-9-16(10-12-17)15-18-19(24)21-20(25-18)23-13-7-5-6-8-14-23/h9-12,15H,3-8,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,22,23,21,24,8,10,7,11,20,25,12,9,6,13,14,17,16,3,19,15,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:25nCCNCCCCCCCCCCCONCSNCCCCCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s14;d16;s13s17;s17;s19;s20;s21;s22;s23;s19s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H27N3OS
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:12.1636
Area:571.661
Solvation:-2.12788
Coulombic:-31.6933
Bond Count [?]
All:27
Single:21
Double:6
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:357.514
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.63
LogP (Chemaxon):4.81

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Descriptor Annotations

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