[2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone

C28H26N2O5S — CID 123799764

About [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone

[2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123799764) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• PubChem CID: 123799764
• Molecular Formula: C28H26N2O5S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.16
• IUPAC Name: [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• SMILES: COc1ccc2nc(-n3c(O)c(O)c(C(=O)c4ccc(C)o4)c3-c3ccc(C(C)(C)C)cc3)sc2c1
• InChI: InChI=1S/C28H26N2O5S/c1-15-6-13-20(35-15)24(31)22-23(16-7-9-17(10-8-16)28(2,3)4)30(26(33)25(22)32)27-29-19-12-11-18(34-5)14-21(19)36-27/h6-14,32-33H,1-5H3
• InChIKey: NGFVIEBQZBZIRG-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123799764) is [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

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

The canonical SMILES for [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is COc1ccc2nc(-n3c(O)c(O)c(C(=O)c4ccc(C)o4)c3-c3ccc(C(C)(C)C)cc3)sc2c1.

What is the InChIKey of [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The InChIKey is NGFVIEBQZBZIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-15-6-13-20(35-15)24(31)22-23(16-7-9-17(10-8-16)28(2,3)4)30(26(33)25(22)32)27-29-19-12-11-18(34-5)14-21(19)36-27/h6-14,32-33H,1-5H3.

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

[2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 502.59 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123799764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).