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Chemical ID: 6152865
Chemical ID:
6152865
Name [?]:
2-benzo[1,3]dioxol-5-ylimino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc3c(c2)OCO3)C(=O)Nc4ccc(cc4)OC
InChi [?]:
InChI=1/C21H21N3O5S/c1-3-24-19(25)11-18(20(26)22-13-4-7-15(27-2)8-5-13)30-21(24)23-14-6-9-16-17(10-14)29-12-28-16/h4-10,18H,3,11-12H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,30,2,24,28,12,25,27,13,16,6,18,23,11,26,14,15,7,4,20,9,22,10,3,5,21,29,19,17,8/E:(4,5)(7,8)/rA:30cCCNCOCCSCNCCCCCCOCOCONCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s7;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.43732 |
Area: | 627.898 |
Solvation: | -6.26013 |
Coulombic: | -63.5956 |
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: | 1.95 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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