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Chemical ID: 6284066
Chemical ID:
6284066
Name [?]:
N-(3-ethyl-6-nitro-benzothiazol-2-ylidene)-3-(4-nitrophenyl)-prop-2-enamide
SMILES [?]:
CCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C18H14N4O5S/c1-2-20-15-9-8-14(22(26)27)11-16(15)28-18(20)19-17(23)10-5-12-3-6-13(7-4-12)21(24)25/h3-11H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,18,22,16,19,21,6,5,15,8,17,20,7,4,9,13,11,12,3,23,26,14,24,25,27,28,10/E:(3,4)(6,7)(24,25)(26,27)/CRV:21.5,22.5/rA:28nCCNCCCCCCSCNCOCCCCCCCCN+OO-N+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s7;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N4O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.59055 |
Area: | 578.598 |
Solvation: | -12.8744 |
Coulombic: | -46.7687 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.394 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 4.08 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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