[2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone

C25H17ClN2O4S — CID 123970949

About [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone

[2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone (PubChem CID 123970949) has the molecular formula C25H17ClN2O4S and a molecular weight of 476.94 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone
• PubChem CID: 123970949
• Molecular Formula: C25H17ClN2O4S
• Molecular Weight: 476.94 g/mol
• Exact Mass: 476.06
• IUPAC Name: [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone
• SMILES: COc1ccc2nc(-n3c(O)c(O)c(C(=O)c4ccccc4)c3-c3ccc(Cl)cc3)sc2c1
• InChI: InChI=1S/C25H17ClN2O4S/c1-32-17-11-12-18-19(13-17)33-25(27-18)28-21(14-7-9-16(26)10-8-14)20(23(30)24(28)31)22(29)15-5-3-2-4-6-15/h2-13,30-31H,1H3
• InChIKey: LEBXCXHHJRMPFM-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 84.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.94
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone?

The IUPAC name of [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone (CID 123970949) is [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone.

What is the SMILES notation for [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone?

The canonical SMILES for [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone is COc1ccc2nc(-n3c(O)c(O)c(C(=O)c4ccccc4)c3-c3ccc(Cl)cc3)sc2c1.

What is the InChIKey of [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone?

The InChIKey is LEBXCXHHJRMPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O4S/c1-32-17-11-12-18-19(13-17)33-25(27-18)28-21(14-7-9-16(26)10-8-14)20(23(30)24(28)31)22(29)15-5-3-2-4-6-15/h2-13,30-31H,1H3.

What are the key properties of [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone?

[2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone has a molecular weight of 476.94 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone is sourced from PubChem (CID 123970949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).