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Chemical ID: 4864925
Chemical ID:
4864925
Name [?]:
2-(2,3-dimethylphenyl)amino-5-[(4-ethoxy-3-methoxy-phenyl)methylene]thiazol-4-one
SMILES [?]:
CCOc1ccc(cc1OC)C=C2C(=O)N=C(S2)Nc3cccc(c3C)C
InChi [?]:
InChI=1/C21H22N2O3S/c1-5-26-17-10-9-15(11-18(17)25-4)12-19-20(24)23-21(27-19)22-16-8-6-7-13(2)14(16)3/h6-12H,5H2,1-4H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,27,26,11,2,22,23,21,6,5,8,12,24,25,7,20,4,9,13,14,17,19,16,15,10,3,18/rA:27nCCOCCCCCCOCCCCONCSNCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;d16;s13s17;s17;s19;s20;d21;s22;d23;d20s24;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.80048 |
Area: | 603.023 |
Solvation: | -5.27509 |
Coulombic: | -43.5028 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.477 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.0 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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