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Chemical ID: 4628064
Chemical ID:
4628064
Name [?]:
2-azepan-1-yl-5-[(4-diethylaminophenyl)methylene]thiazol-4-one
SMILES [?]:
CCN(CC)c1ccc(cc1)C=C2C(=O)N=C(S2)N3CCCCCC3
InChi [?]:
InChI=1/C20H27N3OS/c1-3-22(4-2)17-11-9-16(10-12-17)15-18-19(24)21-20(25-18)23-13-7-5-6-8-14-23/h9-12,15H,3-8,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,22,23,21,24,8,10,7,11,20,25,12,9,6,13,14,17,16,3,19,15,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:25nCCNCCCCCCCCCCCONCSNCCCCCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s14;d16;s13s17;s17;s19;s20;s21;s22;s23;s19s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27N3OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1636 |
Area: | 571.661 |
Solvation: | -2.12788 |
Coulombic: | -31.6933 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 357.514 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.63 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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