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Chemical ID: 4849523
Chemical ID:
4849523
Name [?]:
3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)OC)S2)CC
InChi [?]:
InChI=1/C23H27N3O4S/c1-4-14-30-19-12-8-16(9-13-19)24-22(28)20-15-21(27)26(5-2)23(31-20)25-17-6-10-18(29-3)11-7-17/h6-13,20H,4-5,14-15H2,1-3H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,31,28,2,30,22,26,7,9,23,25,6,10,3,15,8,21,24,5,14,16,12,19,11,20,18,17,13,27,4,29/E:(6,7)(8,9)(10,11)(12,13)/rA:31cCCCOCCCCCCNCOCCCONCNCCCCCCOCSCC/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;s24;s27;s14s19;s18;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1574 |
Area: | 679.83 |
Solvation: | -5.83831 |
Coulombic: | -55.9926 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 441.544 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.89 |
LogP (Chemaxon): | 4.52 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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