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Chemical ID: 4845139
Chemical ID:
4845139
Name [?]:
3-(benzo[1,3]dioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)OC)S1)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C21H21N3O5S/c1-22-20(26)18-10-19(25)24(11-13-3-8-16-17(9-13)29-12-28-16)21(30-18)23-14-4-6-15(27-2)7-5-14/h3-9,18H,10-12H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,19,23,13,17,14,16,24,27,6,21,29,22,12,15,25,26,5,7,3,10,2,11,9,8,4,18,30,28,20/E:(4,5)(6,7)/rA:30cCNCOCCCONCNCCCCCCOCSCCCCCCCOCO/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s5s10;s9;s21;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.02194 |
Area: | 613.677 |
Solvation: | -6.31999 |
Coulombic: | -64.9371 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 427.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.68 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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