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Chemical ID: 4256331
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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