Chemical ID: 5945166

CCCN(Cc1nc(cs1)C(=O)OCC)C(=O)c2cccc3c2cccc3
Chemical ID:
5945166
Name [?]:
ethyl 2-[(1-naphthylcarbonyl-propyl-amino)methyl]thiazole-4-carboxylate
SMILES [?]:
CCCN(Cc1nc(cs1)C(=O)OCC)C(=O)c2cccc3c2cccc3
InChi [?]:
InChI=1/C21H22N2O3S/c1-3-12-23(13-19-22-18(14-27-19)21(25)26-4-2)20(24)17-11-7-9-15-8-5-6-10-16(15)17/h5-11,14H,3-4,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,14,26,25,20,27,21,24,19,3,5,9,22,23,18,8,6,16,11,7,4,17,12,13,10/rA:27nCCCNCCNCCSCOOCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s8;d11;s11;s13;s14;s4;d16;s16;s18;d19;s20;d21;d18s22;s23;d24;s25;s22d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.8853
Area:608.55
Solvation:-3.32841
Coulombic:-45.8791
Bond Count [?]
All:29
Single:20
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:382.477
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.21
LogP (Chemaxon):3.68

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Descriptor Annotations

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