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Chemical ID: 5642815
Chemical ID:
5642815
Name [?]:
2-nitro-N-(4-phenyl-3H-thiazol-2-ylidene)-benzamide
SMILES [?]:
c1ccc(cc1)c2csc(=NC(=O)c3ccccc3[N+](=O)[O-])[nH]2
InChi [?]:
InChI=1/C16H11N3O3S/c20-15(12-8-4-5-9-14(12)19(21)22)18-16-17-13(10-23-16)11-6-2-1-3-7-11/h1-10H,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,16,17,3,5,15,18,8,4,14,7,19,12,10,23,11,20,13,21,22,9/E:(2,3)(6,7)(21,22)/CRV:19.5/rA:23nCCCCCCCCSCNCOCCCCCCN+OO-N/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d20;s20;s7s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11N3O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.04876 |
Area: | 506.137 |
Solvation: | -8.60465 |
Coulombic: | -38.8625 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 325.343 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.24 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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