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Chemical ID: 6135890
Chemical ID:
6135890
Name [?]:
2-(4-chlorophenyl)imino-N-ethyl-4-oxo-3-phenethyl-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)Cl)S1)CCc3ccccc3
InChi [?]:
InChI=1/C21H22ClN3O2S/c1-2-23-20(27)18-14-19(26)25(13-12-15-6-4-3-5-7-15)21(28-18)24-17-10-8-16(22)9-11-17/h3-11,18H,2,12-14H2,1H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,27,24,28,15,17,14,18,22,21,7,23,16,13,6,8,4,11,19,3,12,10,9,5,20/E:(4,5)(6,7)(8,9)(10,11)/rA:28cCCNCOCCCONCNCCCCCCClSCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s6s11;s10;s21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0455 |
Area: | 618.288 |
Solvation: | -3.41174 |
Coulombic: | -44.3655 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 415.937 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.21 |
LogP (Chemaxon): | 4.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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