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Chemical ID: 6135213
Chemical ID:
6135213
Name [?]:
2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)CN2C(=O)CC(SC2=Nc3ccc(cc3)OC)C(=O)Nc4ccccc4
InChi [?]:
InChI=1/C26H25N3O4S/c1-32-21-12-8-18(9-13-21)17-29-24(30)16-23(25(31)27-19-6-4-3-5-7-19)34-26(29)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:1,25,32,31,33,30,34,5,7,19,23,4,8,20,22,13,9,6,29,18,3,21,14,11,26,16,28,17,10,12,27,2,24,15/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:34cCOCCCCCCCNCOCCSCNCCCCCCOCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s10s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;s14;d26;s26;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: | 11.0822 |
Area: | 695.675 |
Solvation: | -6.30963 |
Coulombic: | -57.1159 |
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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