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Chemical ID: 6283403
Chemical ID:
6283403
Name [?]:
N-(4-chloro-3-methyl-benzothiazol-2-ylidene)-3-(3-nitrophenyl)-prop-2-enamide
SMILES [?]:
Cn1c2c(cccc2Cl)sc1=NC(=O)C=Cc3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H12ClN3O3S/c1-20-16-13(18)6-3-7-14(16)25-17(20)19-15(22)9-8-11-4-2-5-12(10-11)21(23)24/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,6,18,20,7,5,16,15,22,17,21,8,4,13,3,11,9,12,2,23,14,24,25,10/E:(23,24)/CRV:21.5/rA:25nCNCCCCCCClSCNCOCCCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s4;s2s10;w11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12ClN3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.97962 |
Area: | 536.701 |
Solvation: | -7.4379 |
Coulombic: | -37.5142 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 373.814 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.51 |
LogP (Chemaxon): | 5.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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