N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

C27H24N6O3S3 — CID 100624531

About N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 100624531) has the molecular formula C27H24N6O3S3 and a molecular weight of 576.73 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• PubChem CID: 100624531
• Molecular Formula: C27H24N6O3S3
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.11
• IUPAC Name: N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• SMILES: COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C27H24N6O3S3/c1-36-22-16-17(12-13-18(22)31-39(2,34)35)33-25(24(30-26(33)37)20-9-5-6-14-28-20)21-10-7-15-32(21)27-29-19-8-3-4-11-23(19)38-27/h3-16,24-25,31H,1-2H3,(H,30,37)/t24-,25+/m1/s1
• InChIKey: WPAHGUZVNWCKSG-RPBOFIJWSA-N
• XLogP: 5.04
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 100624531) is N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The InChIKey is WPAHGUZVNWCKSG-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H24N6O3S3/c1-36-22-16-17(12-13-18(22)31-39(2,34)35)33-25(24(30-26(33)37)20-9-5-6-14-28-20)21-10-7-15-32(21)27-29-19-8-3-4-11-23(19)38-27/h3-16,24-25,31H,1-2H3,(H,30,37)/t24-,25+/m1/s1.

What are the key properties of N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 576.73 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 100624531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).