5-bromo-N-[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide

About 5-bromo-N-[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide

5-bromo-N-[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide (PubChem CID 1046464) has the molecular formula C19H16BrCl2N5O3S and a molecular weight of 545.25 g/mol. Its IUPAC name is 5-bromo-N-[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name	5-bromo-N-[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide
PubChem CID	1046464
Molecular Formula	C19H16BrCl2N5O3S
Molecular Weight	545.25 g/mol
Exact Mass	542.95
IUPAC Name	5-bromo-N-[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide
SMILES	CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)N(NC(=O)c2cncc(Br)c2)C1=S
InChI	InChI=1S/C19H16BrCl2N5O3S/c1-2-26-18(30)15(7-16(28)24-14-5-12(21)4-13(22)6-14)27(19(26)31)25-17(29)10-3-11(20)9-23-8-10/h3-6,8-9,15H,2,7H2,1H3,(H,24,28)(H,25,29)/t15-/m1/s1
InChIKey	WRIQLJAUFGLOMJ-OAHLLOKOSA-N
XLogP	3.64
TPSA	94.64 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.25
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 5-bromo-N-[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide (CID 1046464) is 5-bromo-N-[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-bromo-N-[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-bromo-N-[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide is CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)N(NC(=O)c2cncc(Br)c2)C1=S.

What is the InChIKey of 5-bromo-N-[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is WRIQLJAUFGLOMJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16BrCl2N5O3S/c1-2-26-18(30)15(7-16(28)24-14-5-12(21)4-13(22)6-14)27(19(26)31)25-17(29)10-3-11(20)9-23-8-10/h3-6,8-9,15H,2,7H2,1H3,(H,24,28)(H,25,29)/t15-/m1/s1.

What are the key properties of 5-bromo-N-[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide?

5-bromo-N-[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 545.25 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 1046464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).