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Chemical ID: 6152764
Chemical ID:
6152764
Name [?]:
2-(4-ethoxyphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(cc2)OCC)C(=O)Nc3ccc(cc3)F
InChi [?]:
InChI=1/C21H22FN3O3S/c1-3-25-19(26)13-18(20(27)23-15-7-5-14(22)6-8-15)29-21(25)24-16-9-11-17(12-10-16)28-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,19,2,18,25,27,24,28,12,16,13,15,6,26,23,11,14,7,4,20,9,29,22,10,3,5,21,17,8/E:(5,6)(7,8)(9,10)(11,12)/rA:29cCCNCOCCSCNCCCCCCOCCCONCCCCCCF/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;s7;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22FN3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0743 |
Area: | 622.229 |
Solvation: | -5.4814 |
Coulombic: | -52.1365 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 415.482 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.78 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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