1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1-phenylpyrazol-5-yl]urea

C30H32FN7O5S — CID 135230685

About 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135230685) has the molecular formula C30H32FN7O5S and a molecular weight of 621.70 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 135230685
• Molecular Formula: C30H32FN7O5S
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.22
• IUPAC Name: 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc4c(c3)CS(=O)(=O)N4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C30H32FN7O5S/c1-19-27(20-9-10-25-22(15-20)18-44(40,41)36(25)2)35-38(23-7-5-4-6-8-23)29(19)34-30(39)33-24-17-37(13-14-42-3)43-28(24)21-11-12-32-26(31)16-21/h4-12,15-16,24,28H,13-14,17-18H2,1-3H3,(H2,33,34,39)/t24-,28+/m1/s1
• InChIKey: YXNURDYMATTWAJ-YWEHKCAJSA-N
• XLogP: 3.79
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1-phenylpyrazol-5-yl]urea (CID 135230685) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc4c(c3)CS(=O)(=O)N4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.

What is the InChIKey of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is YXNURDYMATTWAJ-YWEHKCAJSA-N. The full InChI is InChI=1S/C30H32FN7O5S/c1-19-27(20-9-10-25-22(15-20)18-44(40,41)36(25)2)35-38(23-7-5-4-6-8-23)29(19)34-30(39)33-24-17-37(13-14-42-3)43-28(24)21-11-12-32-26(31)16-21/h4-12,15-16,24,28H,13-14,17-18H2,1-3H3,(H2,33,34,39)/t24-,28+/m1/s1.

What are the key properties of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1-phenylpyrazol-5-yl]urea?

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 621.70 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).