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Chemical ID: 4145735
Chemical ID:
4145735
Name [?]:
4-(3-nitrophenyl)-N-(2-pyridylmethyleneamino)thiazol-2-amine
SMILES [?]:
c1ccnc(c1)C=NNc2nc(cs2)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H11N5O2S/c21-20(22)13-6-3-4-11(8-13)14-10-23-15(18-14)19-17-9-12-5-1-2-7-16-12/h1-10H,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,6,18,3,20,7,13,15,5,19,12,10,4,8,11,9,21,22,23,14/E:(21,22)/CRV:20.5/rA:23nCCCNCCCNNCNCCSCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s11;d12;s10s13;s12;s15;d16;s17;d18;d15s19;s19;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11N5O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.8706 |
Area: | 535.474 |
Solvation: | -8.51626 |
Coulombic: | -32.5627 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 325.346 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.78 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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