ChemDB: Chemical Search
Download
Chemical ID: 6282142
Chemical ID:
6282142
Name [?]:
ethyl 2-[4-fluoro-2-[3-(5-nitro-2-thienyl)prop-2-enoylimino]benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2c(cccc2sc1=NC(=O)C=Cc3ccc(s3)[N+](=O)[O-])F
InChi [?]:
InChI=1/C18H14FN3O5S2/c1-2-27-16(24)10-21-17-12(19)4-3-5-13(17)29-18(21)20-14(23)8-6-11-7-9-15(28-11)22(25)26/h3-9H,2,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,10,12,20,22,19,23,6,21,9,13,17,24,4,8,15,29,16,7,26,18,5,27,28,3,25,14/E:(25,26)/CRV:22.5/rA:29nCCOCOCNCCCCCCSCNCOCCCCCCSN+OO-F/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;w19;s20;d21;s22;d23;s21s24;s24;d26;s26;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14FN3O5S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.44605 |
Area: | 586.2 |
Solvation: | -9.20895 |
Coulombic: | -59.3976 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 435.451 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.19 |
LogP (Chemaxon): | 4.56 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|