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

C17H12Cl2N4O2S2 — CID 87220190

IUPAC5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine
SMILESNc1nc(Cl)c(C(c2c[nH]c3ncc(Cl)cc23)S(=O)(=O)c2ccccc2)s1
InChIInChI=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)
InChIKeyPUVUHBWURAUKNH-UHFFFAOYSA-N
MW439.35 g/mol
LogP4.47
Rot. Bonds4

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 Name5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine
PubChem CID87220190
Molecular FormulaC17H12Cl2N4O2S2
Molecular Weight439.35 g/mol
Exact Mass437.98
IUPAC Name5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-1,3-thiazol-2-amine
SMILESNc1nc(Cl)c(C(c2c[nH]c3ncc(Cl)cc23)S(=O)(=O)c2ccccc2)s1
InChIInChI=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)
InChIKeyPUVUHBWURAUKNH-UHFFFAOYSA-N
XLogP4.47
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).