[3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium

C23H17ClN3O4S+ — CID 145494763

About [3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium

[3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium (PubChem CID 145494763) has the molecular formula C23H17ClN3O4S+ and a molecular weight of 466.93 g/mol. Its IUPAC name is [3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium.

Molecular Properties

• Compound Name: [3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium
• PubChem CID: 145494763
• Molecular Formula: C23H17ClN3O4S+
• Molecular Weight: 466.93 g/mol
• Exact Mass: 466.06
• IUPAC Name: [3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium
• SMILES: Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(Cl)cccc4s3)C2c2cccc([NH3+])c2)o1
• InChI: InChI=1S/C23H16ClN3O4S/c1-11-8-9-15(31-11)20(28)17-19(12-4-2-5-13(25)10-12)27(22(30)21(17)29)23-26-18-14(24)6-3-7-16(18)32-23/h2-10,19,29H,25H2,1H3/p+1
• InChIKey: PIBCZFHUEWHXKI-UHFFFAOYSA-O
• XLogP: 4.51
• TPSA: 111.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.93
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium?

The IUPAC name of [3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium (CID 145494763) is [3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium.

What is the SMILES notation for [3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium?

The canonical SMILES for [3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(Cl)cccc4s3)C2c2cccc([NH3+])c2)o1.

What is the InChIKey of [3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium?

The InChIKey is PIBCZFHUEWHXKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H16ClN3O4S/c1-11-8-9-15(31-11)20(28)17-19(12-4-2-5-13(25)10-12)27(22(30)21(17)29)23-26-18-14(24)6-3-7-16(18)32-23/h2-10,19,29H,25H2,1H3/p+1.

What are the key properties of [3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium?

[3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium has a molecular weight of 466.93 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium is sourced from PubChem (CID 145494763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).