Chemical ID: 6284573

CCCCCOc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)C(=O)OCC)CC
Chemical ID:
6284573
Name [?]:
ethyl 3-ethyl-2-(3-pentoxybenzoyl)imino-benzothiazole-6-carboxylate
SMILES [?]:
CCCCCOc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)C(=O)OCC)CC
InChi [?]:
InChI=1/C24H28N2O4S/c1-4-7-8-14-30-19-11-9-10-17(15-19)22(27)25-24-26(5-2)20-13-12-18(16-21(20)31-24)23(28)29-6-3/h9-13,15-16H,4-8,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,29,2,30,28,3,4,9,10,8,20,19,5,12,22,11,21,7,18,23,13,25,16,15,17,14,26,27,6,24/rA:31nCCCCCOCCCCCCCONCNCCCCCCSCOOCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;w15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s21;d25;s25;s27;s28;s17;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H28N2O4S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:14.0016
Area:703.969
Solvation:-3.59762
Coulombic:-52.973
Bond Count [?]
All:33
Single:24
Double:9
Rotors:11
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:440.556
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:6.46
LogP (Chemaxon):6.21

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Descriptor Annotations

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