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Chemical ID: 6152831
Chemical ID:
6152831
Name [?]:
2-(4-bromophenyl)imino-3-ethyl-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(cc2)Br)C(=O)Nc3ccccc3OC
InChi [?]:
InChI=1/C20H20BrN3O3S/c1-3-24-18(25)12-17(19(26)23-15-6-4-5-7-16(15)27-2)28-20(24)22-14-10-8-13(21)9-11-14/h4-11,17H,3,12H2,1-2H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,28,2,23,24,22,25,13,15,12,16,6,14,11,21,26,7,4,18,9,17,10,20,3,5,19,27,8/E:(8,9)(10,11)/rA:28cCCNCOCCSCNCCCCCCBrCONCCCCCCOC/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;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20BrN3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1116 |
Area: | 616.854 |
Solvation: | -4.30977 |
Coulombic: | -50.0894 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 462.361 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.99 |
LogP (Chemaxon): | 4.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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