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

C23H18ClN5O3S2 — CID 46349421

About 1-(3-chloro-2-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-chloro-2-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 46349421) has the molecular formula C23H18ClN5O3S2 and a molecular weight of 512.02 g/mol. Its IUPAC name is 1-(3-chloro-2-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-chloro-2-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: 46349421
• Molecular Formula: C23H18ClN5O3S2
• Molecular Weight: 512.02 g/mol
• Exact Mass: 511.05
• IUPAC Name: 1-(3-chloro-2-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)Nc5cccc(Cl)c5C)cc4s3)cc(=O)n2o1
• InChI: InChI=1S/C23H18ClN5O3S2/c1-12-8-20-25-15(10-21(30)29(20)32-12)11-33-23-28-18-7-6-14(9-19(18)34-23)26-22(31)27-17-5-3-4-16(24)13(17)2/h3-10H,11H2,1-2H3,(H2,26,27,31)
• InChIKey: DXASMKBFSRQIAN-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 101.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.02
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-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-chloro-2-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea (CID 46349421) is 1-(3-chloro-2-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-chloro-2-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-chloro-2-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)Nc5cccc(Cl)c5C)cc4s3)cc(=O)n2o1.

What is the InChIKey of 1-(3-chloro-2-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 DXASMKBFSRQIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3S2/c1-12-8-20-25-15(10-21(30)29(20)32-12)11-33-23-28-18-7-6-14(9-19(18)34-23)26-22(31)27-17-5-3-4-16(24)13(17)2/h3-10H,11H2,1-2H3,(H2,26,27,31).

What are the key properties of 1-(3-chloro-2-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-chloro-2-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 512.02 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-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 46349421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).