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Chemical ID: 6136757
Chemical ID:
6136757
Name [?]:
3-[(2-chlorophenyl)methyl]-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)Nc3cccc(c3)OC)Cc4ccccc4Cl
InChi [?]:
InChI=1/C26H24ClN3O4S/c1-33-20-12-10-18(11-13-20)29-26-30(16-17-6-3-4-9-22(17)27)24(31)15-23(35-26)25(32)28-19-7-5-8-21(14-19)34-2/h3-14,23H,15-16H2,1-2H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,27,31,32,22,30,21,23,33,5,7,4,8,25,14,28,29,6,20,3,24,34,15,12,17,10,35,19,9,11,13,18,2,26,16/E:(10,11)(12,13)/rA:35cCOCCCCCCNCNCOCCSCONCCCCCCOCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;s14;s10s15;s15;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s26;s11;s28;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24ClN3O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0792 |
Area: | 707.166 |
Solvation: | -6.6 |
Coulombic: | -56.8263 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 510.005 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.02 |
LogP (Chemaxon): | 5.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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