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Chemical ID: 6153270
Chemical ID:
6153270
Name [?]:
N-(2-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(c(c2)C)C)C(=O)Nc3ccccc3Cl
InChi [?]:
InChI=1/C21H22ClN3O2S/c1-4-25-19(26)12-18(20(27)24-17-8-6-5-7-16(17)22)28-21(25)23-15-10-9-13(2)14(3)11-15/h5-11,18H,4,12H2,1-3H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,18,17,2,25,24,26,23,13,12,16,6,14,15,11,27,22,7,4,19,9,28,10,21,3,5,20,8/rA:28cCCNCOCCSCNCCCCCCCCCONCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s14;s7;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4182 |
Area: | 621.789 |
Solvation: | -3.12652 |
Coulombic: | -43.3802 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 415.937 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.78 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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