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Chemical ID: 5774204
Chemical ID:
5774204
Name [?]:
2-(2-methoxyphenyl)imino-3-methyl-4-oxo-N-phenethyl-1,3-thiazinane-6-carboxamide
SMILES [?]:
CN1C(=O)CC(SC1=Nc2ccccc2OC)C(=O)NCCc3ccccc3
InChi [?]:
InChI=1/C21H23N3O3S/c1-24-19(25)14-18(20(26)22-13-12-15-8-4-3-5-9-15)28-21(24)23-16-10-6-7-11-17(16)27-2/h3-11,18H,12-14H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,17,26,25,27,12,13,24,28,11,14,22,21,5,23,10,15,6,3,18,8,20,9,2,4,19,16,7/E:(4,5)(8,9)/rA:28cCNCOCCSCNCCCCCCOCCONCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;s2s7;w8;s9;s10;d11;s12;d13;d10s14;s15;s16;s6;d18;s18;s20;s21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3633 |
Area: | 621.191 |
Solvation: | -5.16642 |
Coulombic: | -50.6709 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 397.492 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.08 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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