N-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide

C23H20N4OS — CID 42598478

IUPACN-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide
SMILES[H]/N=C(/N=c1\scc(-c2ccc(OCC)cc2)n1-c1ccccc1)c1ccccn1
InChIInChI=1S/C23H20N4OS/c1-2-28-19-13-11-17(12-14-19)21-16-29-23(27(21)18-8-4-3-5-9-18)26-22(24)20-10-6-7-15-25-20/h3-16,24H,2H2,1H3/b24-22+,26-23-
InChIKeyXDHQZZRXMFMYRD-NZYVXWGSSA-N
MW400.51 g/mol
LogP4.93
Rot. Bonds5

About N-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide

N-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide (PubChem CID 42598478) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is N-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide
PubChem CID42598478
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC NameN-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide
SMILES[H]/N=C(/N=c1\scc(-c2ccc(OCC)cc2)n1-c1ccccc1)c1ccccn1
InChIInChI=1S/C23H20N4OS/c1-2-28-19-13-11-17(12-14-19)21-16-29-23(27(21)18-8-4-3-5-9-18)26-22(24)20-10-6-7-15-25-20/h3-16,24H,2H2,1H3/b24-22+,26-23-
InChIKeyXDHQZZRXMFMYRD-NZYVXWGSSA-N
XLogP4.93
TPSA63.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide?
The IUPAC name of N-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide (CID 42598478) is N-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide.
What is the SMILES notation for N-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide?
The canonical SMILES for N-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide is [H]/N=C(/N=c1\scc(-c2ccc(OCC)cc2)n1-c1ccccc1)c1ccccn1.
What is the InChIKey of N-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide?
The InChIKey is XDHQZZRXMFMYRD-NZYVXWGSSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-2-28-19-13-11-17(12-14-19)21-16-29-23(27(21)18-8-4-3-5-9-18)26-22(24)20-10-6-7-15-25-20/h3-16,24H,2H2,1H3/b24-22+,26-23-.
What are the key properties of N-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide?
N-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide has a molecular weight of 400.51 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide is sourced from PubChem (CID 42598478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).