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

C24H21N5O3S2 — CID 46349412

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

1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea (PubChem CID 46349412) has the molecular formula C24H21N5O3S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea
• PubChem CID: 46349412
• Molecular Formula: C24H21N5O3S2
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.11
• IUPAC Name: 1-(2,3-dimethylphenyl)-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)Nc5cccc(C)c5C)cc4s3)cc(=O)n2o1
• InChI: InChI=1S/C24H21N5O3S2/c1-13-5-4-6-18(15(13)3)27-23(31)26-16-7-8-19-20(10-16)34-24(28-19)33-12-17-11-22(30)29-21(25-17)9-14(2)32-29/h4-11H,12H2,1-3H3,(H2,26,27,31)
• InChIKey: XRPLCSLYRNVPAG-UHFFFAOYSA-N
• XLogP: 5.76
• 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	491.60
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea (CID 46349412) is 1-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-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)Nc5cccc(C)c5C)cc4s3)cc(=O)n2o1.

What is the InChIKey of 1-(2,3-dimethylphenyl)-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 XRPLCSLYRNVPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S2/c1-13-5-4-6-18(15(13)3)27-23(31)26-16-7-8-19-20(10-16)34-24(28-19)33-12-17-11-22(30)29-21(25-17)9-14(2)32-29/h4-11H,12H2,1-3H3,(H2,26,27,31).

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

1-(2,3-dimethylphenyl)-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 491.60 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylphenyl)-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 46349412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).