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Chemical ID: 6138466
Chemical ID:
6138466
Name [?]:
3-methyl-2-nitro-N-(4-phenylthiazol-2-yl)-benzamide
SMILES [?]:
Cc1cccc(c1[N+](=O)[O-])C(=O)Nc2nc(cs2)c3ccccc3
InChi [?]:
InChI=1/C17H13N3O3S/c1-11-6-5-9-13(15(11)20(22)23)16(21)19-17-18-14(10-24-17)12-7-3-2-4-8-12/h2-10H,1H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,4,3,20,24,5,17,2,19,6,16,7,11,14,15,13,8,12,9,10,18/E:(3,4)(7,8)(22,23)/CRV:20.5/rA:24nCCCCCCCN+OO-CONCNCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s6;d11;s11;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N3O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.28338 |
Area: | 528.619 |
Solvation: | -8.93209 |
Coulombic: | -38.5637 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.82 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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