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Chemical ID: 4851422
Chemical ID:
4851422
Name [?]:
2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(c(c3)C)C)S2)C
InChi [?]:
InChI=1/C23H27N3O3S/c1-5-12-29-19-10-8-17(9-11-19)24-22(28)20-14-21(27)26(4)23(30-20)25-18-7-6-15(2)16(3)13-18/h6-11,13,20H,5,12,14H2,1-4H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,28,27,30,2,23,22,7,9,6,10,3,26,15,24,25,8,21,5,14,16,12,19,11,20,18,17,13,4,29/E:(8,9)(10,11)/rA:30cCCCOCCCCCCNCOCCCONCNCCCCCCCCSC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s25;s24;s14s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0854 |
Area: | 661.924 |
Solvation: | -4.46272 |
Coulombic: | -49.3963 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 425.545 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.43 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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