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Chemical ID: 6152742
Chemical ID:
6152742
Name [?]:
3-ethyl-N-(4-iodophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccccc2)C(=O)Nc3ccc(cc3)I
InChi [?]:
InChI=1/C19H18IN3O2S/c1-2-23-17(24)12-16(18(25)21-15-10-8-13(20)9-11-15)26-19(23)22-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,14,13,15,12,16,22,24,21,25,6,23,11,20,7,4,17,9,26,19,10,3,5,18,8/E:(4,5)(6,7)(8,9)(10,11)/rA:26cCCNCOCCSCNCCCCCCCONCCCCCCI/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s7;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18IN3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.622 |
Area: | 596.068 |
Solvation: | -3.27971 |
Coulombic: | -42.7986 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 479.336 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.35 |
LogP (Chemaxon): | 5.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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