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Chemical ID: 6152965
Chemical ID:
6152965
Name [?]:
methyl 4-[[2-(3,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoate
SMILES [?]:
CN1C(=O)CC(SC1=Nc2cc(cc(c2)Cl)Cl)C(=O)Nc3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C20H17Cl2N3O4S/c1-25-17(26)10-16(30-20(25)24-15-8-12(21)7-13(22)9-15)18(27)23-14-5-3-11(4-6-14)19(28)29-2/h3-9,16H,10H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,30,23,25,22,26,13,11,15,5,24,12,14,21,10,6,3,18,27,8,17,16,20,9,2,4,19,28,29,7/E:(3,4)(5,6)(8,9)(12,13)(21,22)/rA:30cCNCOCCSCNCCCCCCClClCONCCCCCCCOOC/rB:s1;s2;d3;s3;s5;s6;s2s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s12;s6;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17Cl2N3O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4894 |
Area: | 675.598 |
Solvation: | -4.40052 |
Coulombic: | -61.1238 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 466.338 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.04 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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