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Chemical ID: 4848263
Chemical ID:
4848263
Name [?]:
3-ethyl-N-(4-hexoxyphenyl)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCCCCCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccccc3OC)S2)CC
InChi [?]:
InChI=1/C26H33N3O4S/c1-4-6-7-10-17-33-20-15-13-19(14-16-20)27-25(31)23-18-24(30)29(5-2)26(34-23)28-21-11-8-9-12-22(21)32-3/h8-9,11-16,23H,4-7,10,17-18H2,1-3H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,34,31,2,33,3,4,26,27,5,25,28,10,12,9,13,6,18,11,8,24,29,17,19,15,22,14,23,21,20,16,30,7,32/E:(13,14)(15,16)/rA:34cCCCCCCOCCCCCCNCOCCCONCNCCCCCCOCSCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;s18;d19;s19;s21;w22;s23;s24;d25;s26;d27;d24s28;s29;s30;s17s22;s21;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H33N3O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.555 |
Area: | 750.56 |
Solvation: | -6.20901 |
Coulombic: | -57.4544 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 483.624 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.6 |
LogP (Chemaxon): | 5.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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