Chemical ID: 5945784

CCOCCCN(Cc1nc(cs1)C(=O)OCC)C(=O)c2ccc(cc2)c3ccccc3
Chemical ID:
5945784
Name [?]:
ethyl 2-[[3-ethoxypropyl-(4-phenylbenzoyl)-amino]methyl]thiazole-4-carboxylate
SMILES [?]:
CCOCCCN(Cc1nc(cs1)C(=O)OCC)C(=O)c2ccc(cc2)c3ccccc3
InChi [?]:
InChI=1/C25H28N2O4S/c1-3-30-16-8-15-27(17-23-26-22(18-32-23)25(29)31-4-2)24(28)21-13-11-20(12-14-21)19-9-6-5-7-10-19/h5-7,9-14,18H,3-4,8,15-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,2,17,30,29,31,5,28,32,23,25,22,26,6,4,8,12,27,24,21,11,9,19,14,10,7,20,15,3,16,13/E:(6,7)(9,10)(11,12)(13,14)/rA:32nCCOCCCNCCNCCSCOOCCCOCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;s9s12;s11;d14;s14;s16;s17;s7;d19;s19;s21;d22;s23;d24;d21s25;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H28N2O4S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:13.0894
Area:731.801
Solvation:-5.20562
Coulombic:-53.4618
Bond Count [?]
All:34
Single:24
Double:10
Rotors:13
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:452.567
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.7
LogP (Chemaxon):3.78

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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