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Chemical ID: 4846228
Chemical ID:
4846228
Name [?]:
3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)CCN2C(=O)CC(SC2=Nc3ccccc3)C(=O)N
InChi [?]:
InChI=1/C20H21N3O3S/c1-26-16-9-7-14(8-10-16)11-12-23-18(24)13-17(19(21)25)27-20(23)22-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H2,21,25)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,20,24,5,7,4,8,9,10,14,6,19,3,15,12,25,17,27,18,11,13,26,2,16/E:(3,4)(5,6)(7,8)(9,10)/rA:27cCOCCCCCCCCNCOCCSCNCCCCCCCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s12;s14;s15;s11s16;w17;s18;s19;d20;s21;d22;d19s23;s15;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.4174 |
Area: | 571.089 |
Solvation: | -4.85982 |
Coulombic: | -54.6783 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 383.465 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.56 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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