N-[4-[(4S,5S)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

About N-[4-[(4S,5S)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

N-[4-[(4S,5S)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (PubChem CID 100560957) has the molecular formula C28H25Cl2N5O2S and a molecular weight of 566.51 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

Molecular Properties

Compound Name	N-[4-[(4S,5S)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
PubChem CID	100560957
Molecular Formula	C28H25Cl2N5O2S
Molecular Weight	566.51 g/mol
Exact Mass	565.11
IUPAC Name	N-[4-[(4S,5S)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
SMILES	CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1OC
InChI	InChI=1S/C28H25Cl2N5O2S/c1-3-25(36)32-20-11-10-18(16-24(20)37-2)35-27(26(33-28(35)38)21-7-4-5-13-31-21)23-8-6-14-34(23)22-12-9-17(29)15-19(22)30/h4-16,26-27H,3H2,1-2H3,(H,32,36)(H,33,38)/t26-,27-/m1/s1
InChIKey	PYZIPQUTHMMMEW-KAYWLYCHSA-N
XLogP	6.71
TPSA	71.42 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	6.71
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 N-[4-[(4S,5S)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The IUPAC name of N-[4-[(4S,5S)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (CID 100560957) is N-[4-[(4S,5S)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

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

The canonical SMILES for N-[4-[(4S,5S)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1OC.

What is the InChIKey of N-[4-[(4S,5S)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The InChIKey is PYZIPQUTHMMMEW-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H25Cl2N5O2S/c1-3-25(36)32-20-11-10-18(16-24(20)37-2)35-27(26(33-28(35)38)21-7-4-5-13-31-21)23-8-6-14-34(23)22-12-9-17(29)15-19(22)30/h4-16,26-27H,3H2,1-2H3,(H,32,36)(H,33,38)/t26-,27-/m1/s1.

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

N-[4-[(4S,5S)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide has a molecular weight of 566.51 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5S)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is sourced from PubChem (CID 100560957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).