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Chemical ID: 6136634
Chemical ID:
6136634
Name [?]:
3-benzyl-N-(4-chlorophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
c1ccc(cc1)CN2C(=O)CC(SC2=Nc3cccc(c3)Cl)C(=O)Nc4ccc(cc4)Cl
InChi [?]:
InChI=1/C24H19Cl2N3O2S/c25-17-9-11-19(12-10-17)27-23(31)21-14-22(30)29(15-16-5-2-1-3-6-16)24(32-21)28-20-8-4-7-18(26)13-20/h1-13,21H,14-15H2,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,3,5,19,17,28,30,27,31,21,11,7,4,29,20,26,16,12,9,23,14,32,22,25,15,8,10,24,13/E:(2,3)(5,6)(9,10)(11,12)/rA:32cCCCCCCCNCOCCSCNCCCCCCClCONCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s8s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s12;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19Cl2N3O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5635 |
Area: | 689.2 |
Solvation: | -3.66654 |
Coulombic: | -44.7384 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 484.398 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.81 |
LogP (Chemaxon): | 6.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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