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Chemical ID: 6268942
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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