Chemical ID: 6284696

Cn1c2ccc(cc2sc1=NC(=O)C=Cc3ccccc3Cl)C(=O)OC
Chemical ID:
6284696
Name [?]:
methyl 2-[3-(2-chlorophenyl)prop-2-enoylimino]-3-methyl-benzothiazole-6-carboxylate
SMILES [?]:
Cn1c2ccc(cc2sc1=NC(=O)C=Cc3ccccc3Cl)C(=O)OC
InChi [?]:
InChI=1/C19H15ClN2O3S/c1-22-15-9-7-13(18(24)25-2)11-16(15)26-19(22)21-17(23)10-8-12-5-3-4-6-14(12)20/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,18,19,17,20,5,15,4,14,7,16,6,21,3,8,12,23,10,22,11,2,13,24,25,9/rA:26nCNCCCCCCSCNCOCCCCCCCCClCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;w10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s6;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15ClN2O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.4842
Area:573.805
Solvation:-2.86092
Coulombic:-45.0103
Bond Count [?]
All:28
Single:18
Double:10
Rotors:5
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:386.853
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.68
LogP (Chemaxon):5.28

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