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

C25H19ClN2O6S — CID 123626814

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

[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-[4-(2-hydroxyethoxy)phenyl]pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123626814) has the molecular formula C25H19ClN2O6S and a molecular weight of 510.96 g/mol. Its IUPAC name is [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-[4-(2-hydroxyethoxy)phenyl]pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-[4-(2-hydroxyethoxy)phenyl]pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• PubChem CID: 123626814
• Molecular Formula: C25H19ClN2O6S
• Molecular Weight: 510.96 g/mol
• Exact Mass: 510.07
• IUPAC Name: [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-[4-(2-hydroxyethoxy)phenyl]pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• SMILES: Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(Cl)cc4s3)c2-c2ccc(OCCO)cc2)o1
• InChI: InChI=1S/C25H19ClN2O6S/c1-13-2-9-18(34-13)22(30)20-21(14-3-6-16(7-4-14)33-11-10-29)28(24(32)23(20)31)25-27-17-8-5-15(26)12-19(17)35-25/h2-9,12,29,31-32H,10-11H2,1H3
• InChIKey: NYMLDGAFRAUZJD-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 117.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.96
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-[4-(2-hydroxyethoxy)phenyl]pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123626814) is [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-[4-(2-hydroxyethoxy)phenyl]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-[4-(2-hydroxyethoxy)phenyl]pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The canonical SMILES for [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-[4-(2-hydroxyethoxy)phenyl]pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(Cl)cc4s3)c2-c2ccc(OCCO)cc2)o1.

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

The InChIKey is NYMLDGAFRAUZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O6S/c1-13-2-9-18(34-13)22(30)20-21(14-3-6-16(7-4-14)33-11-10-29)28(24(32)23(20)31)25-27-17-8-5-15(26)12-19(17)35-25/h2-9,12,29,31-32H,10-11H2,1H3.

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

[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-[4-(2-hydroxyethoxy)phenyl]pyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 510.96 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-[4-(2-hydroxyethoxy)phenyl]pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123626814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).