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Chemical ID: 6135073
Chemical ID:
6135073
Name [?]:
N-(2,4-dimethylphenyl)-4-oxo-3-phenethyl-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)C2CC(=O)N(C(=Nc3ccccc3)S2)CCc4ccccc4
InChi [?]:
InChI=1/C27H27N3O2S/c1-19-13-14-23(20(2)17-19)29-26(32)24-18-25(31)30(16-15-21-9-5-3-6-10-21)27(33-24)28-22-11-7-4-8-12-22/h3-14,17,24H,15-16,18H2,1-2H3,(H,29,32)
InChi Info:
AuxInfo=1/1/N:1,8,31,22,30,32,21,23,29,33,20,24,3,4,27,26,7,13,2,6,28,19,5,12,14,10,17,18,9,16,15,11,25/E:(5,6)(7,8)(9,10)(11,12)/rA:33cCCCCCCCCNCOCCCONCNCCCCCCSCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s12s17;s16;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N3O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3539 |
Area: | 680.836 |
Solvation: | -3.66705 |
Coulombic: | -44.6801 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 457.588 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.39 |
LogP (Chemaxon): | 6.19 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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