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Chemical ID: 6152773
Chemical ID:
6152773
Name [?]:
2-(4-ethoxyphenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCCCCCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)OCC)S2)CC
InChi [?]:
InChI=1/C27H35N3O4S/c1-4-7-8-9-18-34-23-16-10-20(11-17-23)28-26(32)24-19-25(31)30(5-2)27(35-24)29-21-12-14-22(15-13-21)33-6-3/h10-17,24H,4-9,18-19H2,1-3H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,35,32,2,34,31,3,4,5,10,12,25,29,26,28,9,13,6,18,11,24,27,8,17,19,15,22,14,23,21,20,16,30,7,33/E:(10,11)(12,13)(14,15)(16,17)/rA:35cCCCCCCOCCCCCCNCOCCCONCNCCCCCCOCCSCC/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;s27;s30;s31;s17s22;s21;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H35N3O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8183 |
Area: | 784.242 |
Solvation: | -5.78777 |
Coulombic: | -57.1915 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 497.651 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.02 |
LogP (Chemaxon): | 6.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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