Chemical ID: 4256331

Cc1cccc(c1C)NC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2
Chemical ID:
4256331
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-2-(2,3-dimethylphenyl)amino-thiazol-4-one
SMILES [?]:
Cc1cccc(c1C)NC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2
InChi [?]:
InChI=1/C19H16N2O3S/c1-11-4-3-5-14(12(11)2)20-19-21-18(22)17(25-19)9-13-6-7-15-16(8-13)24-10-23-15/h3-9H,10H2,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,8,4,3,5,17,18,21,15,23,2,7,16,6,19,20,14,12,10,9,11,13,24,22,25/rA:25nCCCCCCCCNCNCOCCCCCCCCOCOS/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16N2O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.1888
Area:542.57
Solvation:-3.3754
Coulombic:-45.7649
Bond Count [?]
All:28
Single:19
Double:9
Rotors:3
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:352.408
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.77
LogP (Chemaxon):4.82

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