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Chemical ID: 4621333
Chemical ID:
4621333
Name [?]:
2-morpholino-5-[(4-propoxyphenyl)methylene]thiazol-4-one
SMILES [?]:
CCCOc1ccc(cc1)C=C2C(=O)N=C(S2)N3CCOCC3
InChi [?]:
InChI=1/C17H20N2O3S/c1-2-9-22-14-5-3-13(4-6-14)12-15-16(20)18-17(23-15)19-7-10-21-11-8-19/h3-6,12H,2,7-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,9,6,10,19,23,3,20,22,11,8,5,12,13,16,15,18,14,21,4,17/E:(3,4)(5,6)(7,8)(10,11)/rA:23nCCCOCCCCCCCCCONCSNCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N2O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.17619 |
Area: | 539.529 |
Solvation: | -4.31203 |
Coulombic: | -40.2187 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 332.418 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.65 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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