Chemical ID: 6136757

COc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)Nc3cccc(c3)OC)Cc4ccccc4Cl
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

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Descriptor Annotations

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