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Chemical ID: 4849170
Chemical ID:
4849170
Name [?]:
3-benzyl-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)OC)S2)Cc4ccccc4
InChi [?]:
InChI=1/C26H25N3O4S/c1-32-21-12-8-19(9-13-21)27-25(31)23-16-24(30)29(17-18-6-4-3-5-7-18)26(34-23)28-20-10-14-22(33-2)15-11-20/h3-15,23H,16-17H2,1-2H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,26,32,31,33,30,34,5,7,20,24,4,8,21,23,13,28,29,6,19,3,22,12,14,10,17,9,18,16,15,11,2,25,27/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:34cCOCCCCCCNCOCCCONCNCCCCCCOCSCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;s12s17;s16;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25N3O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0965 |
Area: | 694.983 |
Solvation: | -6.27811 |
Coulombic: | -57.0141 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 475.561 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.4 |
LogP (Chemaxon): | 5.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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