N-[[(5S)-3-[4-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C27H25FN4O3S — CID 23404082

About N-[[(5S)-3-[4-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 23404082) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 23404082
• Molecular Formula: C27H25FN4O3S
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.16
• IUPAC Name: N-[[(5S)-3-[4-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4nc5ccccc5s4)cc3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C27H25FN4O3S/c1-17(33)30-14-21-16-32(27(34)35-21)20-10-11-22(23(28)12-20)19-8-6-18(7-9-19)13-29-15-26-31-24-4-2-3-5-25(24)36-26/h2-12,21,29H,13-16H2,1H3,(H,30,33)/t21-/m0/s1
• InChIKey: PYZLBOBRSVEDRB-NRFANRHFSA-N
• XLogP: 4.85
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[4-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 23404082) is N-[[(5S)-3-[4-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[4-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[4-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4nc5ccccc5s4)cc3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[4-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is PYZLBOBRSVEDRB-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-17(33)30-14-21-16-32(27(34)35-21)20-10-11-22(23(28)12-20)19-8-6-18(7-9-19)13-29-15-26-31-24-4-2-3-5-25(24)36-26/h2-12,21,29H,13-16H2,1H3,(H,30,33)/t21-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[4-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 504.59 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 23404082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).