Chemical ID: 6268942

CCCCC(=O)Nc1nc2ccc(cc2s1)C(=O)OCC
Chemical ID:
6268942
Name [?]:
ethyl 2-pentanoylaminobenzothiazole-6-carboxylate
SMILES [?]:
CCCCC(=O)Nc1nc2ccc(cc2s1)C(=O)OCC
InChi [?]:
InChI=1/C15H18N2O3S/c1-3-5-6-13(18)17-15-16-11-8-7-10(9-12(11)21-15)14(19)20-4-2/h7-9H,3-6H2,1-2H3,(H,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,21,2,20,3,4,12,11,14,13,10,15,5,17,8,9,7,6,18,19,16/rA:21nCCCCCONCNCCCCCCSCOOCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;d17;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H18N2O3S
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:10.1162
Area:537.501
Solvation:-3.32132
Coulombic:-45.431
Bond Count [?]
All:22
Single:16
Double:6
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:306.381
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.94
LogP (Chemaxon):3.72

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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