N-[4-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methylpropanamide

C22H20BrClN4OS2 — CID 100547401

About N-[4-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methylpropanamide

N-[4-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methylpropanamide (PubChem CID 100547401) has the molecular formula C22H20BrClN4OS2 and a molecular weight of 535.92 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methylpropanamide
• PubChem CID: 100547401
• Molecular Formula: C22H20BrClN4OS2
• Molecular Weight: 535.92 g/mol
• Exact Mass: 534.00
• IUPAC Name: N-[4-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1Cl
• InChI: InChI=1S/C22H20BrClN4OS2/c1-12(2)21(29)26-16-7-6-14(10-15(16)24)28-20(18-9-13(23)11-31-18)19(27-22(28)30)17-5-3-4-8-25-17/h3-12,19-20H,1-2H3,(H,26,29)(H,27,30)/t19-,20+/m1/s1
• InChIKey: WKEGYQZUTOKBEE-UXHICEINSA-N
• XLogP: 6.33
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.92
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methylpropanamide?

The IUPAC name of N-[4-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methylpropanamide (CID 100547401) is N-[4-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methylpropanamide.

What is the SMILES notation for N-[4-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methylpropanamide?

The canonical SMILES for N-[4-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1Cl.

What is the InChIKey of N-[4-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methylpropanamide?

The InChIKey is WKEGYQZUTOKBEE-UXHICEINSA-N. The full InChI is InChI=1S/C22H20BrClN4OS2/c1-12(2)21(29)26-16-7-6-14(10-15(16)24)28-20(18-9-13(23)11-31-18)19(27-22(28)30)17-5-3-4-8-25-17/h3-12,19-20H,1-2H3,(H,26,29)(H,27,30)/t19-,20+/m1/s1.

What are the key properties of N-[4-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methylpropanamide?

N-[4-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methylpropanamide has a molecular weight of 535.92 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methylpropanamide is sourced from PubChem (CID 100547401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).