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Chemical ID: 6877375
Chemical ID:
6877375
Name [?]:
3-(4-isopropoxy-3-methoxy-phenyl)-N-[4-(3-nitrophenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C=CC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C22H21N3O5S/c1-14(2)30-19-9-7-15(11-20(19)29-3)8-10-21(26)24-22-23-18(13-31-22)16-5-4-6-17(12-16)25(27)28/h4-14H,1-3H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,3,12,25,24,26,7,13,6,14,9,28,21,2,8,23,27,20,5,10,15,18,19,17,29,16,30,31,11,4,22/E:(1,2)(27,28)/CRV:25.5/rA:31nCCCOCCCCCCOCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N3O5S |
All Atoms: | 52 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.01957 |
Area: | 661.778 |
Solvation: | -11.5249 |
Coulombic: | -52.8951 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 439.485 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.31 |
LogP (Chemaxon): | 5.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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