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Chemical ID: 6135434
Chemical ID:
6135434
Name [?]:
3-[(4-chlorophenyl)methyl]-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)F)S1)Cc3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H19ClFN3O2S/c1-2-23-19(27)17-11-18(26)25(12-13-3-5-14(21)6-4-13)20(28-17)24-16-9-7-15(22)8-10-16/h3-10,17H,2,11-12H2,1H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,2,23,27,24,26,15,17,14,18,7,21,22,25,16,13,6,8,4,11,28,19,3,12,10,9,5,20/E:(3,4)(5,6)(7,8)(9,10)/rA:28cCCNCOCCCONCNCCCCCCFSCCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s6s11;s10;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClFN3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9503 |
Area: | 608.644 |
Solvation: | -4.26577 |
Coulombic: | -47.0187 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 419.901 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.21 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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