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Chemical ID: 6277695
Chemical ID:
6277695
Name [?]:
methyl 2-[6-chloro-2-[3-(3-nitrophenyl)prop-2-enoylimino]benzothiazol-3-yl]acetate
SMILES [?]:
COC(=O)Cn1c2ccc(cc2sc1=NC(=O)C=Cc3cccc(c3)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C19H14ClN3O5S/c1-28-18(25)11-22-15-7-6-13(20)10-16(15)29-19(22)21-17(24)8-5-12-3-2-4-14(9-12)23(26)27/h2-10H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,21,23,19,9,8,18,25,11,5,20,10,24,7,12,16,3,14,29,15,6,26,17,4,27,28,2,13/E:(26,27)/CRV:23.5/rA:29nCOCOCNCCCCCCSCNCOCCCCCCCCN+OO-Cl/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14ClN3O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.78848 |
Area: | 581.216 |
Solvation: | -8.74191 |
Coulombic: | -54.6314 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 431.85 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.21 |
LogP (Chemaxon): | 5.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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