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Chemical ID: 6153273
Chemical ID:
6153273
Name [?]:
2-(3-chloro-4-methyl-phenyl)imino-3-ethyl-N-(m-tolyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(c(c2)Cl)C)C(=O)Nc3cccc(c3)C
InChi [?]:
InChI=1/C21H22ClN3O2S/c1-4-25-19(26)12-18(20(27)23-15-7-5-6-13(2)10-15)28-21(25)24-16-9-8-14(3)17(22)11-16/h5-11,18H,4,12H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,28,18,2,24,25,23,13,12,27,16,6,26,14,22,11,15,7,4,19,9,17,21,10,3,5,20,8/rA:28cCCNCOCCSCNCCCCCCClCCONCCCCCCC/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;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2446 |
Area: | 624.983 |
Solvation: | -3.38 |
Coulombic: | -42.6707 |
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: | 3.57 |
LogP (Chemaxon): | 5.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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