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Chemical ID: 6135487
Chemical ID:
6135487
Name [?]:
3-benzyl-N-(m-tolyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILES [?]:
Cc1cccc(c1)NC(=O)C2CC(=O)N(C(=Nc3ccccc3)S2)Cc4ccccc4
InChi [?]:
InChI=1/C25H23N3O2S/c1-18-9-8-14-21(15-18)26-24(30)22-16-23(29)28(17-19-10-4-2-5-11-19)25(31-22)27-20-12-6-3-7-13-20/h2-15,22H,16-17H2,1H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,29,21,28,30,20,22,4,3,27,31,19,23,5,7,12,25,2,26,18,6,11,13,9,16,8,17,15,14,10,24/E:(4,5)(6,7)(10,11)(12,13)/rA:31cCCCCCCCNCOCCCONCNCCCCCCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s11s16;s15;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4292 |
Area: | 641.882 |
Solvation: | -3.61786 |
Coulombic: | -44.6994 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 429.535 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.01 |
LogP (Chemaxon): | 6.12 |
Name Annotations
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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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