4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine

C16H13N5O2S — CID 118712448

IUPAC4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine
SMILESC/C(=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccccn1
InChIInChI=1S/C16H13N5O2S/c1-11(14-7-2-3-8-17-14)19-20-16-18-15(10-24-16)12-5-4-6-13(9-12)21(22)23/h2-10H,1H3,(H,18,20)/b19-11+
InChIKeyUADJIUXWAHHPRA-YBFXNURJSA-N
MW339.38 g/mol
LogP3.95
Rot. Bonds5

About 4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine

4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine (PubChem CID 118712448) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine
PubChem CID118712448
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine
SMILESC/C(=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccccn1
InChIInChI=1S/C16H13N5O2S/c1-11(14-7-2-3-8-17-14)19-20-16-18-15(10-24-16)12-5-4-6-13(9-12)21(22)23/h2-10H,1H3,(H,18,20)/b19-11+
InChIKeyUADJIUXWAHHPRA-YBFXNURJSA-N
XLogP3.95
TPSA93.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Stf-62247
CID 704473
4-(4-Nitrophenyl)-2-(2-(propan-2-ylidene)hydrazinyl)thiazole
CID 4042353
Isonicotinaldehyde (4-phenyl-1,3-thiazol-2-yl)hydrazone
CID 9572803
3-[(Z)-[2-(4-Methyl-1,3-thiazol-2-YL)hydrazin-1-ylidene]methyl]pyridine
CID 5473672
N-(cyclopentylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 44442375
4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-amine
CID 5346200
N-(3-Methylphenyl)-4-(2-pyridinyl)-1,3-thiazol-2-amine
CID 704353
4-(3-methylpyridinium-1-yl)-5-{(E)-[2-(4-nitrophenyl)hydrazinylidene]methyl}-1,3-thiazol-2-olate
CID 5720057
4-Phenyl-5-(pyridin-3-yldiazenyl)-1,3-thiazol-2-amine
CID 2125569
Nicotinaldehyde (4-phenyl-1,3-thiazol-2-yl)hydrazone
CID 5344592
2-{(E)-[2-(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}pyridine
CID 5711093
N-[4-(4-Chloro-phenyl)-thiazol-2-yl]-N'-pyridin-3-ylmethylene-hydrazine
CID 6006065

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine (CID 118712448) is 4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine is C/C(=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccccn1.
What is the InChIKey of 4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine?
The InChIKey is UADJIUXWAHHPRA-YBFXNURJSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-11(14-7-2-3-8-17-14)19-20-16-18-15(10-24-16)12-5-4-6-13(9-12)21(22)23/h2-10H,1H3,(H,18,20)/b19-11+.
What are the key properties of 4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine?
4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine has a molecular weight of 339.38 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 118712448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).