[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone

C26H21ClN2O7S — CID 123276525

About [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone

[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123276525) has the molecular formula C26H21ClN2O7S and a molecular weight of 540.98 g/mol. Its IUPAC name is [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• PubChem CID: 123276525
• Molecular Formula: C26H21ClN2O7S
• Molecular Weight: 540.98 g/mol
• Exact Mass: 540.08
• IUPAC Name: [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• SMILES: COc1cc(-c2c(C(=O)c3ccc(C)o3)c(O)c(O)n2-c2nc3ccc(Cl)cc3s2)cc(OC)c1OC
• InChI: InChI=1S/C26H21ClN2O7S/c1-12-5-8-16(36-12)22(30)20-21(13-9-17(33-2)24(35-4)18(10-13)34-3)29(25(32)23(20)31)26-28-15-7-6-14(27)11-19(15)37-26/h5-11,31-32H,1-4H3
• InChIKey: OINLQSWMRWNGJS-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 116.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.98
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123276525) is [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

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

The canonical SMILES for [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is COc1cc(-c2c(C(=O)c3ccc(C)o3)c(O)c(O)n2-c2nc3ccc(Cl)cc3s2)cc(OC)c1OC.

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

The InChIKey is OINLQSWMRWNGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O7S/c1-12-5-8-16(36-12)22(30)20-21(13-9-17(33-2)24(35-4)18(10-13)34-3)29(25(32)23(20)31)26-28-15-7-6-14(27)11-19(15)37-26/h5-11,31-32H,1-4H3.

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

[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 540.98 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123276525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).