[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

C29H20ClN3O4S — CID 2370110

About [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 2370110) has the molecular formula C29H20ClN3O4S and a molecular weight of 542.02 g/mol. Its IUPAC name is [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
• PubChem CID: 2370110
• Molecular Formula: C29H20ClN3O4S
• Molecular Weight: 542.02 g/mol
• Exact Mass: 541.09
• IUPAC Name: [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
• SMILES: O=C(OCC(=O)N1NC(c2ccc(Cl)cc2)=C[C@@H]1c1ccco1)c1ccccc1-c1nc2ccccc2s1
• InChI: InChI=1S/C29H20ClN3O4S/c30-19-13-11-18(12-14-19)23-16-24(25-9-5-15-36-25)33(32-23)27(34)17-37-29(35)21-7-2-1-6-20(21)28-31-22-8-3-4-10-26(22)38-28/h1-16,24,32H,17H2/t24-/m1/s1
• InChIKey: NHCQZSUOVDJOMF-XMMPIXPASA-N
• XLogP: 6.50
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.02
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?

The IUPAC name of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 2370110) is [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

What is the SMILES notation for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?

The canonical SMILES for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is O=C(OCC(=O)N1NC(c2ccc(Cl)cc2)=C[C@@H]1c1ccco1)c1ccccc1-c1nc2ccccc2s1.

What is the InChIKey of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?

The InChIKey is NHCQZSUOVDJOMF-XMMPIXPASA-N. The full InChI is InChI=1S/C29H20ClN3O4S/c30-19-13-11-18(12-14-19)23-16-24(25-9-5-15-36-25)33(32-23)27(34)17-37-29(35)21-7-2-1-6-20(21)28-31-22-8-3-4-10-26(22)38-28/h1-16,24,32H,17H2/t24-/m1/s1.

What are the key properties of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?

[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 542.02 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 2370110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).