Chemical ID: 5945243

CCCCc1ccc(cc1)C(=O)N(Cc2nc(cs2)C(=O)OCC)C3CC3
Chemical ID:
5945243
Name [?]:
ethyl 2-[[(4-butylbenzoyl)-cyclopropyl-amino]methyl]thiazole-4-carboxylate
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(Cc2nc(cs2)C(=O)OCC)C3CC3
InChi [?]:
InChI=1/C21H26N2O3S/c1-3-5-6-15-7-9-16(10-8-15)20(24)23(17-11-12-17)13-19-22-18(14-27-19)21(25)26-4-2/h7-10,14,17H,3-6,11-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,23,3,4,6,10,7,9,26,27,14,18,5,8,25,17,15,11,20,16,13,12,21,22,19/E:(7,8)(9,10)(11,12)/rA:27nCCCCCCCCCCCONCCNCCSCOOCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;s15s18;s17;d20;s20;s22;s23;s13;s25;s25s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H26N2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:13.0986
Area:630.565
Solvation:-2.66557
Coulombic:-45.6086
Bond Count [?]
All:29
Single:22
Double:7
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:386.509
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.75
LogP (Chemaxon):3.92

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Descriptor Annotations

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