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Chemical ID: 4852977
Chemical ID:
4852977
Name [?]:
3-benzyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)N)Cc3ccccc3
InChi [?]:
InChI=1/C19H19N3O3S/c1-25-15-9-7-14(8-10-15)21-19-22(12-13-5-3-2-4-6-13)17(23)11-16(26-19)18(20)24/h2-10,16H,11-12H2,1H3,(H2,20,24)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,26,5,7,4,8,14,20,21,6,3,15,12,17,10,19,9,11,13,18,2,16/E:(3,4)(5,6)(7,8)(9,10)/rA:26cCOCCCCCCNCNCOCCSCONCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;s14;s10s15;s15;d17;s17;s11;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.02543 |
Area: | 553.286 |
Solvation: | -4.80672 |
Coulombic: | -54.2852 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 369.439 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.4 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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