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Chemical ID: 4443472
Chemical ID:
4443472
Name [?]:
2-(3-chloro-4-methyl-phenyl)imino-3-methyl-4-oxo-N-phenethyl-1,3-thiazinane-6-carboxamide
SMILES [?]:
Cc1ccc(cc1Cl)N=C2N(C(=O)CC(S2)C(=O)NCCc3ccccc3)C
InChi [?]:
InChI=1/C21H22ClN3O2S/c1-14-8-9-16(12-17(14)22)24-21-25(2)19(26)13-18(28-21)20(27)23-11-10-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,28,25,24,26,23,27,3,4,21,20,6,14,2,22,5,7,15,12,17,10,8,19,9,11,13,18,16/E:(4,5)(6,7)/rA:28cCCCCCCCClNCNCOCCSCONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;w9;s10;s11;d12;s12;s14;s10s15;s15;d17;s17;s19;s20;s21;s22;d23;s24;d25;d22s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5271 |
Area: | 639.972 |
Solvation: | -3.47217 |
Coulombic: | -43.9669 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 415.937 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.01 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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