2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one

C26H20ClN5O2S2 — CID 167606799

About 2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one

2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one (PubChem CID 167606799) has the molecular formula C26H20ClN5O2S2 and a molecular weight of 534.07 g/mol. Its IUPAC name is 2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one.

Molecular Properties

• Compound Name: 2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one
• PubChem CID: 167606799
• Molecular Formula: C26H20ClN5O2S2
• Molecular Weight: 534.07 g/mol
• Exact Mass: 533.07
• IUPAC Name: 2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one
• SMILES: O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Cc1nc(-c2ccc(Cl)cc2)cs1
• InChI: InChI=1S/C26H20ClN5O2S2/c27-19-8-6-18(7-9-19)21-16-35-22(30-21)14-20(33)15-36-26-31-24-23(28-11-12-29-24)25(34)32(26)13-10-17-4-2-1-3-5-17/h1-9,11-12,16H,10,13-15H2
• InChIKey: QDZYISVAIHZPLD-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 90.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.07
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one?

The IUPAC name of 2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one (CID 167606799) is 2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one.

What is the SMILES notation for 2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one?

The canonical SMILES for 2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one is O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Cc1nc(-c2ccc(Cl)cc2)cs1.

What is the InChIKey of 2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one?

The InChIKey is QDZYISVAIHZPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O2S2/c27-19-8-6-18(7-9-19)21-16-35-22(30-21)14-20(33)15-36-26-31-24-23(28-11-12-29-24)25(34)32(26)13-10-17-4-2-1-3-5-17/h1-9,11-12,16H,10,13-15H2.

What are the key properties of 2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one?

2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one has a molecular weight of 534.07 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one is sourced from PubChem (CID 167606799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).