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Chemical ID: 4848669
Chemical ID:
4848669
Name [?]:
ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(c(c3)C)C)S2)C
InChi [?]:
InChI=1/C23H25N3O4S/c1-5-30-22(29)16-7-10-17(11-8-16)24-21(28)19-13-20(27)26(4)23(31-19)25-18-9-6-14(2)15(3)12-18/h6-12,19H,5,13H2,1-4H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,29,28,31,2,24,7,11,23,8,10,27,16,25,26,6,9,22,15,17,13,4,20,12,21,19,18,14,5,3,30/E:(7,8)(10,11)/rA:31cCCOCOCCCCCCNCOCCCONCNCCCCCCCCSC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s26;s25;s15s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7117 |
Area: | 676.177 |
Solvation: | -4.19268 |
Coulombic: | -61.6059 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 439.528 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.09 |
LogP (Chemaxon): | 4.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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