Chemical ID: 6272661

CCOCCn1c2ccc(cc2sc1=NC(=O)c3cc(ccc3Cl)[N+](=O)[O-])Br
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

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Descriptor Annotations

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