2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloropyrimidin-2-yl)ethanone;formic acid

C19H20ClFN4O3S — CID 123445015

About 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloropyrimidin-2-yl)ethanone;formic acid

2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloropyrimidin-2-yl)ethanone;formic acid (PubChem CID 123445015) has the molecular formula C19H20ClFN4O3S and a molecular weight of 438.91 g/mol. Its IUPAC name is 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloropyrimidin-2-yl)ethanone;formic acid.

Molecular Properties

• Compound Name: 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloropyrimidin-2-yl)ethanone;formic acid
• PubChem CID: 123445015
• Molecular Formula: C19H20ClFN4O3S
• Molecular Weight: 438.91 g/mol
• Exact Mass: 438.09
• IUPAC Name: 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloropyrimidin-2-yl)ethanone;formic acid
• SMILES: CC[C@@]1(c2cc(CC(=O)c3ncc(Cl)cn3)ccc2F)CCSC(N)=N1.O=CO
• InChI: InChI=1S/C18H18ClFN4OS.CH2O2/c1-2-18(5-6-26-17(21)24-18)13-7-11(3-4-14(13)20)8-15(25)16-22-9-12(19)10-23-16;2-1-3/h3-4,7,9-10H,2,5-6,8H2,1H3,(H2,21,24);1H,(H,2,3)/t18-;/m0./s1
• InChIKey: KQRCKJRFQPWANN-FERBBOLQSA-N
• XLogP: 3.45
• TPSA: 118.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.91
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloropyrimidin-2-yl)ethanone;formic acid?

The IUPAC name of 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloropyrimidin-2-yl)ethanone;formic acid (CID 123445015) is 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloropyrimidin-2-yl)ethanone;formic acid.

What is the SMILES notation for 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloropyrimidin-2-yl)ethanone;formic acid?

The canonical SMILES for 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloropyrimidin-2-yl)ethanone;formic acid is CC[C@@]1(c2cc(CC(=O)c3ncc(Cl)cn3)ccc2F)CCSC(N)=N1.O=CO.

What is the InChIKey of 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloropyrimidin-2-yl)ethanone;formic acid?

The InChIKey is KQRCKJRFQPWANN-FERBBOLQSA-N. The full InChI is InChI=1S/C18H18ClFN4OS.CH2O2/c1-2-18(5-6-26-17(21)24-18)13-7-11(3-4-14(13)20)8-15(25)16-22-9-12(19)10-23-16;2-1-3/h3-4,7,9-10H,2,5-6,8H2,1H3,(H2,21,24);1H,(H,2,3)/t18-;/m0./s1.

What are the key properties of 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloropyrimidin-2-yl)ethanone;formic acid?

2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloropyrimidin-2-yl)ethanone;formic acid has a molecular weight of 438.91 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloropyrimidin-2-yl)ethanone;formic acid is sourced from PubChem (CID 123445015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).