Chemical ID: 6279777

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cccc(c3)Cl)[N+](=O)[O-]
Chemical ID:
6279777
Name [?]:
ethyl 2-[2-(3-chlorobenzoyl)imino-6-nitro-benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cccc(c3)Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H14ClN3O5S/c1-2-27-16(23)10-21-14-7-6-13(22(25)26)9-15(14)28-18(21)20-17(24)11-4-3-5-12(19)8-11/h3-9H,2,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,20,22,10,9,24,12,6,19,23,11,8,13,4,17,15,25,16,7,26,5,18,27,28,3,14/E:(25,26)/CRV:22.5/rA:28nCCOCOCNCCCCCCSCNCOCCCCCCClN+OO-/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;s11;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14ClN3O5S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:6.23965
Area:606.711
Solvation:-8.92812
Coulombic:-53.519
Bond Count [?]
All:30
Single:20
Double:10
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:419.84
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:4.36
LogP (Chemaxon):5.01

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