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Chemical ID: 6272661
Chemical ID:
6272661
Name [?]:
N-[6-bromo-3-(2-ethoxyethyl)benzothiazol-2-ylidene]-2-chloro-5-nitro-benzamide
SMILES [?]:
CCOCCn1c2ccc(cc2sc1=NC(=O)c3cc(ccc3Cl)[N+](=O)[O-])Br
InChi [?]:
InChI=1/C18H15BrClN3O4S/c1-2-27-8-7-22-15-6-3-11(19)9-16(15)28-18(22)21-17(24)13-10-12(23(25)26)4-5-14(13)20/h3-6,9-10H,2,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,9,21,22,8,5,4,11,19,10,20,18,23,7,12,16,14,28,24,15,6,25,17,26,27,3,13/E:(25,26)/CRV:23.5/rA:28nCCOCCNCCCCCCSCNCOCCCCCCClN+OO-Br/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s20;d25;s25;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15BrClN3O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.33553 |
Area: | 599.447 |
Solvation: | -8.65065 |
Coulombic: | -42.0721 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 484.752 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.27 |
LogP (Chemaxon): | 6.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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