Chemical ID: 4335655

Cc1ccc(cc1Cl)NC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2
Chemical ID:
4335655
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-2-(3-chloro-4-methyl-phenyl)amino-thiazol-4-one
SMILES [?]:
Cc1ccc(cc1Cl)NC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2
InChi [?]:
InChI=1/C18H13ClN2O3S/c1-10-2-4-12(8-13(10)19)20-18-21-17(22)16(25-18)7-11-3-5-14-15(6-11)24-9-23-14/h2-8H,9H2,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,17,4,18,21,15,6,23,2,16,5,7,19,20,14,12,10,8,9,11,13,24,22,25/rA:25nCCCCCCCClNCNCOCCCCCCCCOCOS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13ClN2O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.5412
Area:554.911
Solvation:-3.33161
Coulombic:-46.0201
Bond Count [?]
All:28
Single:19
Double:9
Rotors:3
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:372.826
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.96
LogP (Chemaxon):4.87

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