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Chemical ID: 7139970
Chemical ID:
7139970
Name [?]:
2-(3,4-dimethylphenyl)amino-5-[(4-ethoxy-2-methoxy-phenyl)methylene]thiazol-4-one
SMILES [?]:
CCOc1ccc(c(c1)OC)C=C2C(=O)N=C(S2)Nc3ccc(c(c3)C)C
InChi [?]:
InChI=1/C21H22N2O3S/c1-5-26-17-9-7-15(18(12-17)25-4)11-19-20(24)23-21(27-19)22-16-8-6-13(2)14(3)10-16/h6-12H,5H2,1-4H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,27,26,11,2,22,6,21,5,25,12,9,23,24,7,20,4,8,13,14,17,19,16,15,10,3,18/rA:27nCCOCCCCCCOCCCCONCSNCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s7;w12;s13;d14;s14;d16;s13s17;s17;s19;s20;d21;s22;d23;d20s24;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O3S |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3287 |
Area: | 607.466 |
Solvation: | -3.85793 |
Coulombic: | -44.1475 |
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: | 4.48 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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