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Chemical ID: 4105954
Chemical ID:
4105954
Name [?]:
2-benzo[1,3]dioxol-5-ylimino-N-(2-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CN1C(=O)CC(SC1=Nc2ccc3c(c2)OCO3)C(=O)Nc4ccccc4OC
InChi [?]:
InChI=1/C20H19N3O5S/c1-23-18(24)10-17(19(25)22-13-5-3-4-6-14(13)26-2)29-20(23)21-12-7-8-15-16(9-12)28-11-27-15/h3-9,17H,10-11H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,29,24,25,23,26,11,12,15,5,17,10,22,27,13,14,6,3,19,8,9,21,2,4,20,28,18,16,7/rA:29cCNCOCCSCNCCCCCCOCOCONCCCCCCOC/rB:s1;s2;d3;s3;s5;s6;s2s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s6;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.18874 |
Area: | 600.312 |
Solvation: | -5.81905 |
Coulombic: | -64.6847 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 413.448 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.53 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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