methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate

C21H17FN4O3S — CID 30461635

About methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate

methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate (PubChem CID 30461635) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate
• PubChem CID: 30461635
• Molecular Formula: C21H17FN4O3S
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.10
• IUPAC Name: methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)N(CCn2cccn2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C21H17FN4O3S/c1-29-20(28)15-5-3-14(4-6-15)19(27)26(12-11-25-10-2-9-23-25)21-24-17-8-7-16(22)13-18(17)30-21/h2-10,13H,11-12H2,1H3
• InChIKey: XQFBXULDSZFBSG-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 77.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate?

The IUPAC name of methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate (CID 30461635) is methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate.

What is the SMILES notation for methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate?

The canonical SMILES for methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(CCn2cccn2)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate?

The InChIKey is XQFBXULDSZFBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c1-29-20(28)15-5-3-14(4-6-15)19(27)26(12-11-25-10-2-9-23-25)21-24-17-8-7-16(22)13-18(17)30-21/h2-10,13H,11-12H2,1H3.

What are the key properties of methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate?

methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate has a molecular weight of 424.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate is sourced from PubChem (CID 30461635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).