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Chemical ID: 5940319
Chemical ID:
5940319
Name [?]:
N-[4-(2-allylaminothiazol-4-yl)phenyl]-4-nitro-benzamide
SMILES [?]:
C=CCNc1nc(cs1)c2ccc(cc2)NC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H16N4O3S/c1-2-11-20-19-22-17(12-27-19)13-3-7-15(8-4-13)21-18(24)14-5-9-16(10-6-14)23(25)26/h2-10,12H,1,11H2,(H,20,22)(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,2,11,15,20,24,12,14,21,23,3,8,10,19,13,22,7,17,5,4,16,6,25,18,26,27,9/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:23.5/rA:27nCCCNCNCCSCCCCCCNCOCCCCCCN+OO-/rB:d1;s2;s3;s4;d5;s6;d7;s5s8;s7;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N4O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.14358 |
Area: | 622.616 |
Solvation: | -8.42182 |
Coulombic: | -52.6727 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 380.422 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.86 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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