Chemical ID: 7143380

CCc1ccc(cc1)NC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2
Chemical ID:
7143380
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-2-(4-ethylphenyl)amino-thiazol-4-one
SMILES [?]:
CCc1ccc(cc1)NC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2
InChi [?]:
InChI=1/C19H16N2O3S/c1-2-12-3-6-14(7-4-12)20-19-21-18(22)17(25-19)10-13-5-8-15-16(9-13)24-11-23-15/h3-10H,2,11H2,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,4,8,17,5,7,18,21,15,23,3,16,6,19,20,14,12,10,9,11,13,24,22,25/E:(3,4)(6,7)/rA:25nCCCCCCCCNCNCOCCCCCCCCOCOS/rB:s1;s2;s3;d4;s5;d6;d3s7;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:41
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.4725
Area:556.341
Solvation:-3.43602
Coulombic:-46.1218
Bond Count [?]
All:28
Single:19
Double:9
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:352.408
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.01
LogP (Chemaxon):4.75

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