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Chemical ID: 4794388
Chemical ID:
4794388
Name [?]:
2-(2,3-dimethylphenyl)amino-5-[3-(2-furyl)prop-2-enylidene]thiazol-4-one
SMILES [?]:
Cc1cccc(c1C)NC2=NC(=O)C(=CC=Cc3ccco3)S2
InChi [?]:
InChI=1/C18H16N2O2S/c1-12-6-3-9-15(13(12)2)19-18-20-17(21)16(23-18)10-4-7-14-8-5-11-22-14/h3-11H,1-2H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,8,4,16,20,3,17,19,5,15,21,2,7,18,6,14,12,10,9,11,13,22,23/rA:23nCCCCCCCCNCNCOCCCCCCCCOS/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s11;d12;s12;w14;s15;w16;s17;d18;s19;d20;s18s21;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9303 |
Area: | 532.38 |
Solvation: | -2.37924 |
Coulombic: | -37.3148 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 324.398 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.99 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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