1-[[3-[[4-(5-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-ethanimidoylpyridin-2-one

C28H24ClN5O2S — CID 145480891

About 1-[[3-[[4-(5-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-ethanimidoylpyridin-2-one

1-[[3-[[4-(5-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-ethanimidoylpyridin-2-one (PubChem CID 145480891) has the molecular formula C28H24ClN5O2S and a molecular weight of 530.05 g/mol. Its IUPAC name is 1-[[3-[[4-(5-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-ethanimidoylpyridin-2-one.

Molecular Properties

• Compound Name: 1-[[3-[[4-(5-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-ethanimidoylpyridin-2-one
• PubChem CID: 145480891
• Molecular Formula: C28H24ClN5O2S
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.13
• IUPAC Name: 1-[[3-[[4-(5-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-ethanimidoylpyridin-2-one
• SMILES: [H]/N=C(\C)c1cccn(Cc2nccc(C)c2COc2cccc3c(-c4ncsc4Cl)cc(C)nc23)c1=O
• InChI: InChI=1S/C28H24ClN5O2S/c1-16-9-10-31-23(13-34-11-5-7-19(18(3)30)28(34)35)22(16)14-36-24-8-4-6-20-21(12-17(2)33-25(20)24)26-27(29)37-15-32-26/h4-12,15,30H,13-14H2,1-3H3/b30-18+
• InChIKey: KESYOQIJMSFICI-UXHLAJHPSA-N
• XLogP: 6.20
• TPSA: 93.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-(5-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-ethanimidoylpyridin-2-one?

The IUPAC name of 1-[[3-[[4-(5-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-ethanimidoylpyridin-2-one (CID 145480891) is 1-[[3-[[4-(5-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-ethanimidoylpyridin-2-one.

What is the SMILES notation for 1-[[3-[[4-(5-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-ethanimidoylpyridin-2-one?

The canonical SMILES for 1-[[3-[[4-(5-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-ethanimidoylpyridin-2-one is [H]/N=C(\C)c1cccn(Cc2nccc(C)c2COc2cccc3c(-c4ncsc4Cl)cc(C)nc23)c1=O.

What is the InChIKey of 1-[[3-[[4-(5-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-ethanimidoylpyridin-2-one?

The InChIKey is KESYOQIJMSFICI-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H24ClN5O2S/c1-16-9-10-31-23(13-34-11-5-7-19(18(3)30)28(34)35)22(16)14-36-24-8-4-6-20-21(12-17(2)33-25(20)24)26-27(29)37-15-32-26/h4-12,15,30H,13-14H2,1-3H3/b30-18+.

What are the key properties of 1-[[3-[[4-(5-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-ethanimidoylpyridin-2-one?

1-[[3-[[4-(5-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-ethanimidoylpyridin-2-one has a molecular weight of 530.05 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[4-(5-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-ethanimidoylpyridin-2-one is sourced from PubChem (CID 145480891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).