2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate

C16H14N4O2S — CID 71973721

IUPAC2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate
SMILESO=C(OCCNc1ccc(-c2ccccc2)nn1)c1cscn1
InChIInChI=1S/C16H14N4O2S/c21-16(14-10-23-11-18-14)22-9-8-17-15-7-6-13(19-20-15)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,17,20)
InChIKeyNFIKGKDAVCUQAL-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.87
Rot. Bonds6

About 2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate

2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate (PubChem CID 71973721) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate
PubChem CID71973721
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate
SMILESO=C(OCCNc1ccc(-c2ccccc2)nn1)c1cscn1
InChIInChI=1S/C16H14N4O2S/c21-16(14-10-23-11-18-14)22-9-8-17-15-7-6-13(19-20-15)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,17,20)
InChIKeyNFIKGKDAVCUQAL-UHFFFAOYSA-N
XLogP2.87
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate?
The IUPAC name of 2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate (CID 71973721) is 2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate is O=C(OCCNc1ccc(-c2ccccc2)nn1)c1cscn1.
What is the InChIKey of 2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate?
The InChIKey is NFIKGKDAVCUQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c21-16(14-10-23-11-18-14)22-9-8-17-15-7-6-13(19-20-15)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,17,20).
What are the key properties of 2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate?
2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate has a molecular weight of 326.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71973721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).