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Chemical ID: 6271152
Chemical ID:
6271152
Name [?]:
N-[3-(2-methoxyethyl)-6-nitro-benzothiazol-2-ylidene]-3-(4-nitrophenyl)-prop-2-enamide
SMILES [?]:
COCCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C19H16N4O6S/c1-29-11-10-21-16-8-7-15(23(27)28)12-17(16)30-19(21)20-18(24)9-4-13-2-5-14(6-3-13)22(25)26/h2-9,12H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,24,18,21,23,8,7,17,4,3,10,19,22,9,6,11,15,13,14,5,25,28,16,26,27,29,30,2,12/E:(2,3)(5,6)(25,26)(27,28)/CRV:22.5,23.5/rA:30nCOCCNCCCCCCSCNCOCCCCCCCCN+OO-N+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;w13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s9;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N4O6S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.21291 |
Area: | 597.139 |
Solvation: | -13.7156 |
Coulombic: | -55.0146 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 428.42 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 3.47 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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