Chemical ID: 6285267

CCn1c2c(cccc2Cl)sc1=NC(=O)c3cc(ccc3Cl)[N+](=O)[O-]
Chemical ID:
6285267
Name [?]:
2-chloro-N-(4-chloro-3-ethyl-benzothiazol-2-ylidene)-5-nitro-benzamide
SMILES [?]:
CCn1c2c(cccc2Cl)sc1=NC(=O)c3cc(ccc3Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H11Cl2N3O3S/c1-2-20-14-12(18)4-3-5-13(14)25-16(20)19-15(22)10-8-9(21(23)24)6-7-11(10)17/h3-8H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,8,6,19,20,17,18,16,21,9,5,4,14,12,22,10,13,3,23,15,24,25,11/E:(23,24)/CRV:21.5/rA:25nCCNCCCCCCClSCNCOCCCCCCClN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s5;s3s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;s18;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H11Cl2N3O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:5.71326
Area:533.554
Solvation:-7.62558
Coulombic:-34.9587
Bond Count [?]
All:27
Single:18
Double:9
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:396.248
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:5.28
LogP (Chemaxon):5.95

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue