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Chemical ID: 6152826
Chemical ID:
6152826
Name [?]:
2-(4-bromophenyl)imino-3-ethyl-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(cc2)Br)C(=O)Nc3ccccc3
InChi [?]:
InChI=1/C19H18BrN3O2S/c1-2-23-17(24)12-16(18(25)21-14-6-4-3-5-7-14)26-19(23)22-15-10-8-13(20)9-11-15/h3-11,16H,2,12H2,1H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,22,26,13,15,12,16,6,14,21,11,7,4,18,9,17,20,10,3,5,19,8/E:(4,5)(6,7)(8,9)(10,11)/rA:26cCCNCOCCSCNCCCCCCBrCONCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s7;d18;s18;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18BrN3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1379 |
Area: | 580.761 |
Solvation: | -3.3811 |
Coulombic: | -42.6971 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 432.335 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.08 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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