5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine

C₁₇H₁₂Cl₂N₄O₂S₂ — CID 87220190

About 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine

5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine (PubChem CID 87220190) has the molecular formula C₁₇H₁₂Cl₂N₄O₂S₂ and a molecular weight of 439.35 g/mol. Its IUPAC name is 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine
• PubChem CID: 87220190
• Molecular Formula: C₁₇H₁₂Cl₂N₄O₂S₂
• Molecular Weight: 439.35 g/mol
• Exact Mass: 437.98
• IUPAC Name: 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine
• SMILES: Nc1nc(Cl)c(C(c2c[nH]c3ncc(Cl)cc23)S(=O)(=O)c2ccccc2)s1
• InChI: InChI=1S/C17H12Cl2N4O2S2/c18-9-6-11-12(8-22-16(11)21-7-9)14(13-15(19)23-17(20)26-13)27(24,25)10-4-2-1-3-5-10/h1-8,14H,(H2,20,23)(H,21,22)
• InChIKey: PUVUHBWURAUKNH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.35
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine?

The IUPAC name of 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine (CID 87220190) is 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine.

What is the SMILES notation for 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine?

The canonical SMILES for 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine is Nc1nc(Cl)c(C(c2c[nH]c3ncc(Cl)cc23)S(=O)(=O)c2ccccc2)s1.

What is the InChIKey of 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine?

The InChIKey is PUVUHBWURAUKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O2S2/c18-9-6-11-12(8-22-16(11)21-7-9)14(13-15(19)23-17(20)26-13)27(24,25)10-4-2-1-3-5-10/h1-8,14H,(H2,20,23)(H,21,22).

What are the key properties of 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine?

5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine has a molecular weight of 439.35 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine is sourced from PubChem (CID 87220190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87220190 — identifiers, structure, computed properties (public domain)

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