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Chemical ID: 6136750
Chemical ID:
6136750
Name [?]:
3-[(2-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)OC)S2)Cc4ccccc4Cl
InChi [?]:
InChI=1/C27H26ClN3O3S/c1-17-8-13-23(18(2)14-17)30-26(33)24-15-25(32)31(16-19-6-4-5-7-22(19)28)27(35-24)29-20-9-11-21(34-3)12-10-20/h4-14,24H,15-16H2,1-3H3,(H,30,33)
InChi Info:
AuxInfo=1/1/N:1,8,26,31,32,30,33,3,20,24,21,23,4,7,13,28,2,6,29,19,22,34,5,12,14,10,17,35,18,9,16,15,11,25,27/E:(9,10)(11,12)/rA:35cCCCCCCCCNCOCCCONCNCCCCCCOCSCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;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;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26ClN3O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6721 |
Area: | 711.755 |
Solvation: | -5.1218 |
Coulombic: | -50.3909 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 508.032 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.77 |
LogP (Chemaxon): | 6.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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