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Chemical ID: 6135627
Chemical ID:
6135627
Name [?]:
3-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)Nc3ccccc3OC)CCc4ccc(cc4)Cl
InChi [?]:
InChI=1/C27H26ClN3O4S/c1-34-21-13-11-20(12-14-21)29-27-31(16-15-18-7-9-19(28)10-8-18)25(32)17-24(36-27)26(33)30-22-5-3-4-6-23(22)35-2/h3-14,24H,15-17H2,1-2H3,(H,30,33)
InChi Info:
AuxInfo=1/1/N:1,27,22,23,21,24,31,35,32,34,5,7,4,8,29,28,14,30,33,6,3,20,25,15,12,17,10,36,9,19,11,13,18,2,26,16/E:(7,8)(9,10)(11,12)(13,14)/rA:36cCOCCCCCCNCNCOCCSCONCCCCCCOCCCCCCCCCCl/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;s25;s26;s11;s28;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26ClN3O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7829 |
Area: | 745.682 |
Solvation: | -5.85917 |
Coulombic: | -58.5731 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 524.032 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.18 |
LogP (Chemaxon): | 5.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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