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Chemical ID: 6393042
Chemical ID:
6393042
Name [?]:
3-(3-nitrophenyl)-N-[4-(p-tolyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
Cc1ccc(cc1)c2csc(n2)NC(=O)C=Cc3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H15N3O3S/c1-13-5-8-15(9-6-13)17-12-26-19(20-17)21-18(23)10-7-14-3-2-4-16(11-14)22(24)25/h2-12H,1H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,3,7,17,4,6,16,23,9,2,18,5,22,8,14,11,12,13,24,15,25,26,10/E:(5,6)(8,9)(24,25)/CRV:22.5/rA:26nCCCCCCCCCSCNNCOCCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15N3O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.78078 |
Area: | 575.88 |
Solvation: | -7.61622 |
Coulombic: | -40.7937 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 365.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.31 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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