N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate

C29H25FN5O3S- — CID 155705141

About N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate

N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate (PubChem CID 155705141) has the molecular formula C29H25FN5O3S- and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate.

Molecular Properties

• Compound Name: N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate
• PubChem CID: 155705141
• Molecular Formula: C29H25FN5O3S-
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.17
• IUPAC Name: N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate
• SMILES: O=C(NCCCCC(/N=C(\[O-])c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
• InChI: InChI=1S/C29H26FN5O3S/c30-21-8-5-10-24(36)26(21)29(38)32-13-4-3-9-22(35-28(37)25-16-31-17-39-25)27-33-15-23(34-27)20-12-11-18-6-1-2-7-19(18)14-20/h1-2,5-8,10-12,14-17,22,36H,3-4,9,13H2,(H,32,38)(H,33,34)(H,35,37)/p-1
• InChIKey: BBLOAIWXSMVTHJ-UHFFFAOYSA-M
• XLogP: 4.98
• TPSA: 126.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate?

The IUPAC name of N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate (CID 155705141) is N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate.

What is the SMILES notation for N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate?

The canonical SMILES for N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate is O=C(NCCCCC(/N=C(\[O-])c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F.

What is the InChIKey of N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate?

The InChIKey is BBLOAIWXSMVTHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H26FN5O3S/c30-21-8-5-10-24(36)26(21)29(38)32-13-4-3-9-22(35-28(37)25-16-31-17-39-25)27-33-15-23(34-27)20-12-11-18-6-1-2-7-19(18)14-20/h1-2,5-8,10-12,14-17,22,36H,3-4,9,13H2,(H,32,38)(H,33,34)(H,35,37)/p-1.

What are the key properties of N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate?

N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate has a molecular weight of 542.62 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate is sourced from PubChem (CID 155705141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).