N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide

C27H26N2O5S2 — CID 68622008

About N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide

N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide (PubChem CID 68622008) has the molecular formula C27H26N2O5S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
• PubChem CID: 68622008
• Molecular Formula: C27H26N2O5S2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.13
• IUPAC Name: N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
• SMILES: O=C(NC(CCO)c1cc2ccccc2o1)C1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C27H26N2O5S2/c30-16-14-23(25-18-21-8-4-5-9-24(21)34-25)28-26(31)27-29(15-17-35-27)36(32,33)22-12-10-20(11-13-22)19-6-2-1-3-7-19/h1-13,18,23,27,30H,14-17H2,(H,28,31)
• InChIKey: BMTHTMKUWUBFJV-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?

The IUPAC name of N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide (CID 68622008) is N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide.

What is the SMILES notation for N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?

The canonical SMILES for N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide is O=C(NC(CCO)c1cc2ccccc2o1)C1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?

The InChIKey is BMTHTMKUWUBFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S2/c30-16-14-23(25-18-21-8-4-5-9-24(21)34-25)28-26(31)27-29(15-17-35-27)36(32,33)22-12-10-20(11-13-22)19-6-2-1-3-7-19/h1-13,18,23,27,30H,14-17H2,(H,28,31).

What are the key properties of N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?

N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 68622008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).