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Chemical ID: 6274639
Chemical ID:
6274639
Name [?]:
N-(3-allyl-6-nitro-benzothiazol-2-ylidene)-3-(2-chlorophenyl)-prop-2-enamide
SMILES [?]:
C=CCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccccc3Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H14ClN3O3S/c1-2-11-22-16-9-8-14(23(25)26)12-17(16)27-19(22)21-18(24)10-7-13-5-3-4-6-15(13)20/h2-10,12H,1,11H2
InChi Info:
AuxInfo=1/0/N:1,2,20,21,19,22,17,7,6,16,3,9,18,8,23,5,10,14,12,24,13,4,25,15,26,27,11/E:(25,26)/CRV:23.5/rA:27nCCCNCCCCCCSCNCOCCCCCCCCClN+OO-/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s23;s8;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14ClN3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.49646 |
Area: | 565.242 |
Solvation: | -7.63459 |
Coulombic: | -37.614 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.852 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.12 |
LogP (Chemaxon): | 6.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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