2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol

C19H23IN5O5S2- — CID 148909826

About 2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol

2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol (PubChem CID 148909826) has the molecular formula C19H23IN5O5S2- and a molecular weight of 592.46 g/mol. Its IUPAC name is 2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol.

Molecular Properties

• Compound Name: 2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol
• PubChem CID: 148909826
• Molecular Formula: C19H23IN5O5S2-
• Molecular Weight: 592.46 g/mol
• Exact Mass: 592.02
• IUPAC Name: 2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol
• SMILES: C[I-][C@@H](NC1=NS(=O)N=C1Nc1cccc(S(=O)(=O)N2CCCC2)c1O)c1ccc(C)o1
• InChI: InChI=1S/C19H23IN5O5S2/c1-12-8-9-14(30-12)17(20-2)22-19-18(23-31(27)24-19)21-13-6-5-7-15(16(13)26)32(28,29)25-10-3-4-11-25/h5-9,17,26H,3-4,10-11H2,1-2H3,(H,21,23)(H,22,24)/q-1/t17-,31?/m0/s1
• InChIKey: YEWPPKUUQQGAPH-AUBGMPCYSA-N
• XLogP: -1.11
• TPSA: 136.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.46
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol?

The IUPAC name of 2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol (CID 148909826) is 2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol.

What is the SMILES notation for 2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol?

The canonical SMILES for 2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol is C[I-][C@@H](NC1=NS(=O)N=C1Nc1cccc(S(=O)(=O)N2CCCC2)c1O)c1ccc(C)o1.

What is the InChIKey of 2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol?

The InChIKey is YEWPPKUUQQGAPH-AUBGMPCYSA-N. The full InChI is InChI=1S/C19H23IN5O5S2/c1-12-8-9-14(30-12)17(20-2)22-19-18(23-31(27)24-19)21-13-6-5-7-15(16(13)26)32(28,29)25-10-3-4-11-25/h5-9,17,26H,3-4,10-11H2,1-2H3,(H,21,23)(H,22,24)/q-1/t17-,31?/m0/s1.

What are the key properties of 2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol?

2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol has a molecular weight of 592.46 g/mol, XLogP of -1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol is sourced from PubChem (CID 148909826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).