5-chloro-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one

C21H20ClN5O3S — CID 70270514

About 5-chloro-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one

5-chloro-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one (PubChem CID 70270514) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is 5-chloro-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one.

Molecular Properties

• Compound Name: 5-chloro-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
• PubChem CID: 70270514
• Molecular Formula: C21H20ClN5O3S
• Molecular Weight: 457.94 g/mol
• Exact Mass: 457.10
• IUPAC Name: 5-chloro-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
• SMILES: COc1cc(Nc2cc(Cl)cn([C@@H](CO)c3ccns3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C21H20ClN5O3S/c1-13-9-26(12-23-13)17-4-3-15(8-19(17)30-2)25-16-7-14(22)10-27(21(16)29)18(11-28)20-5-6-24-31-20/h3-10,12,18,25,28H,11H2,1-2H3/t18-/m0/s1
• InChIKey: COHUZUNIFZSDOZ-SFHVURJKSA-N
• XLogP: 3.79
• TPSA: 94.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.94
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

The IUPAC name of 5-chloro-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one (CID 70270514) is 5-chloro-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one.

What is the SMILES notation for 5-chloro-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

The canonical SMILES for 5-chloro-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one is COc1cc(Nc2cc(Cl)cn([C@@H](CO)c3ccns3)c2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 5-chloro-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

The InChIKey is COHUZUNIFZSDOZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-13-9-26(12-23-13)17-4-3-15(8-19(17)30-2)25-16-7-14(22)10-27(21(16)29)18(11-28)20-5-6-24-31-20/h3-10,12,18,25,28H,11H2,1-2H3/t18-/m0/s1.

What are the key properties of 5-chloro-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

5-chloro-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one has a molecular weight of 457.94 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one is sourced from PubChem (CID 70270514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).