Chemical ID: 6282142

CCOC(=O)Cn1c2c(cccc2sc1=NC(=O)C=Cc3ccc(s3)[N+](=O)[O-])F
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

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Descriptor Annotations

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