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Chemical ID: 5551949
Chemical ID:
5551949
Name [?]:
methyl 4-[[6-[(3-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILES [?]:
CN1C(=O)CC(SC1=Nc2ccc(cc2)C(=O)OC)C(=O)Nc3cccc(c3)Cl
InChi [?]:
InChI=1/C20H18ClN3O4S/c1-24-17(25)11-16(18(26)22-15-5-3-4-13(21)10-15)29-20(24)23-14-8-6-12(7-9-14)19(27)28-2/h3-10,16H,11H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,19,25,26,24,12,14,11,15,28,5,13,27,10,23,6,3,20,16,8,29,22,9,2,4,21,17,18,7/E:(6,7)(8,9)/rA:29cCNCOCCSCNCCCCCCCOOCCONCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;s2s7;w8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s18;s6;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClN3O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6477 |
Area: | 640.378 |
Solvation: | -4.36175 |
Coulombic: | -61.5396 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.893 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.42 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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