Chemical ID: 6279401

CCCCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)Cl)CC(=O)OCC
Chemical ID:
6279401
Name [?]:
ethyl 2-[2-(4-butoxybenzoyl)imino-6-chloro-benzothiazol-3-yl]acetate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)Cl)CC(=O)OCC
InChi [?]:
InChI=1/C22H23ClN2O4S/c1-3-5-12-29-17-9-6-15(7-10-17)21(27)24-22-25(14-20(26)28-4-2)18-11-8-16(23)13-19(18)30-22/h6-11,13H,3-5,12,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,29,3,8,10,19,7,11,18,4,21,25,9,20,6,17,22,26,12,15,24,14,16,27,13,28,5,23/E:(6,7)(9,10)/rA:30nCCCCOCCCCCCCONCNCCCCCCSClCCOOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;w14;s15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;s16;s25;d26;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23ClN2O4S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.4198
Area:673.661
Solvation:-4.42174
Coulombic:-51.2196
Bond Count [?]
All:32
Single:23
Double:9
Rotors:10
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:446.948
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:5.86
LogP (Chemaxon):6.01

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Descriptor Annotations

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