1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea

C19H16ClN5O2S — CID 108781258

About 1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea

1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea (PubChem CID 108781258) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea
• PubChem CID: 108781258
• Molecular Formula: C19H16ClN5O2S
• Molecular Weight: 413.89 g/mol
• Exact Mass: 413.07
• IUPAC Name: 1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea
• SMILES: COc1ccc2nc(-n3nc(C)cc3NC(=O)Nc3cccc(Cl)c3)sc2c1
• InChI: InChI=1S/C19H16ClN5O2S/c1-11-8-17(23-18(26)21-13-5-3-4-12(20)9-13)25(24-11)19-22-15-7-6-14(27-2)10-16(15)28-19/h3-10H,1-2H3,(H2,21,23,26)
• InChIKey: CONYUJQAIQIUGK-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.89
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea?

The IUPAC name of 1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea (CID 108781258) is 1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea.

What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea?

The canonical SMILES for 1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea is COc1ccc2nc(-n3nc(C)cc3NC(=O)Nc3cccc(Cl)c3)sc2c1.

What is the InChIKey of 1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea?

The InChIKey is CONYUJQAIQIUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-11-8-17(23-18(26)21-13-5-3-4-12(20)9-13)25(24-11)19-22-15-7-6-14(27-2)10-16(15)28-19/h3-10H,1-2H3,(H2,21,23,26).

What are the key properties of 1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea?

1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea has a molecular weight of 413.89 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea is sourced from PubChem (CID 108781258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).