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Chemical ID: 3860950
Chemical ID:
3860950
Name [?]:
N-[4-(2,5-dimethoxyphenyl)thiazol-2-yl]-N-(3-methoxypropyl)-2-(2-nitrophenoxy)-acetamide
SMILES [?]:
COCCCN(c1nc(cs1)c2cc(ccc2OC)OC)C(=O)COc3ccccc3[N+](=O)[O-]
InChi [?]:
InChI=1/C23H25N3O7S/c1-30-12-6-11-25(22(27)14-33-21-8-5-4-7-19(21)26(28)29)23-24-18(15-34-23)17-13-16(31-2)9-10-20(17)32-3/h4-5,7-10,13,15H,6,11-12,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,19,29,28,4,30,27,15,16,5,3,13,24,10,14,12,9,31,17,26,22,7,8,6,32,23,33,34,2,20,18,25,11/E:(28,29)/CRV:26.5/rA:34nCOCCCNCNCCSCCCCCCOCOCCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;s7s10;s9;s12;d13;s14;d15;d12s16;s17;s18;s14;s20;s6;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;s31;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O7S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.351179 |
Area: | 726.584 |
Solvation: | -18.5158 |
Coulombic: | -57.303 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 487.527 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 3.42 |
LogP (Chemaxon): | 3.32 |
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
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