1-(3-fluoro-4-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea

C23H18FN5O3S2 — CID 46349423

About 1-(3-fluoro-4-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea

1-(3-fluoro-4-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea (PubChem CID 46349423) has the molecular formula C23H18FN5O3S2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea.

Molecular Properties

• Compound Name: 1-(3-fluoro-4-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea
• PubChem CID: 46349423
• Molecular Formula: C23H18FN5O3S2
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.08
• IUPAC Name: 1-(3-fluoro-4-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea
• SMILES: Cc1cc2nc(CSc3nc4ccc(NC(=O)Nc5ccc(C)c(F)c5)cc4s3)cc(=O)n2o1
• InChI: InChI=1S/C23H18FN5O3S2/c1-12-3-4-14(8-17(12)24)26-22(31)27-15-5-6-18-19(9-15)34-23(28-18)33-11-16-10-21(30)29-20(25-16)7-13(2)32-29/h3-10H,11H2,1-2H3,(H2,26,27,31)
• InChIKey: ZSOYBFDBVUWCOG-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 101.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea?

The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea (CID 46349423) is 1-(3-fluoro-4-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea.

What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea?

The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea is Cc1cc2nc(CSc3nc4ccc(NC(=O)Nc5ccc(C)c(F)c5)cc4s3)cc(=O)n2o1.

What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea?

The InChIKey is ZSOYBFDBVUWCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O3S2/c1-12-3-4-14(8-17(12)24)26-22(31)27-15-5-6-18-19(9-15)34-23(28-18)33-11-16-10-21(30)29-20(25-16)7-13(2)32-29/h3-10H,11H2,1-2H3,(H2,26,27,31).

What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea?

1-(3-fluoro-4-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea has a molecular weight of 495.56 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluoro-4-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea is sourced from PubChem (CID 46349423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).