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

C31H30N6O2S2 — CID 100541575

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]-2,2-dimethylpropanamide

N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide (PubChem CID 100541575) has the molecular formula C31H30N6O2S2 and a molecular weight of 582.76 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]-2,2-dimethylpropanamide.

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]-2,2-dimethylpropanamide
• PubChem CID: 100541575
• Molecular Formula: C31H30N6O2S2
• Molecular Weight: 582.76 g/mol
• Exact Mass: 582.19
• 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]-2,2-dimethylpropanamide
• SMILES: COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)ccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C31H30N6O2S2/c1-31(2,3)28(38)33-20-15-14-19(18-24(20)39-4)37-27(26(35-29(37)40)22-11-7-8-16-32-22)23-12-9-17-36(23)30-34-21-10-5-6-13-25(21)41-30/h5-18,26-27H,1-4H3,(H,33,38)(H,35,40)/t26-,27+/m1/s1
• InChIKey: LSUBWYJNFSVCEY-SXOMAYOGSA-N
• XLogP: 6.65
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.76
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-2,2-dimethylpropanamide?

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]-2,2-dimethylpropanamide (CID 100541575) 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]-2,2-dimethylpropanamide.

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]-2,2-dimethylpropanamide?

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]-2,2-dimethylpropanamide is COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2nc3ccccc3s2)ccc1NC(=O)C(C)(C)C.

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]-2,2-dimethylpropanamide?

The InChIKey is LSUBWYJNFSVCEY-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H30N6O2S2/c1-31(2,3)28(38)33-20-15-14-19(18-24(20)39-4)37-27(26(35-29(37)40)22-11-7-8-16-32-22)23-12-9-17-36(23)30-34-21-10-5-6-13-25(21)41-30/h5-18,26-27H,1-4H3,(H,33,38)(H,35,40)/t26-,27+/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]-2,2-dimethylpropanamide?

N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide has a molecular weight of 582.76 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 100541575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).