N-[2-chloro-4-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

C29H27Cl2N5O2S — CID 100574871

IUPACN-[2-chloro-4-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccc(Cl)c3)c2C)cc1Cl
InChIInChI=1S/C29H27Cl2N5O2S/c1-17-13-22(18(2)35(17)20-8-6-7-19(30)14-20)28-27(25-9-4-5-12-32-25)34-29(39)36(28)21-10-11-24(23(31)15-21)33-26(37)16-38-3/h4-15,27-28H,16H2,1-3H3,(H,33,37)(H,34,39)/t27-,28+/m0/s1
InChIKeyIIDGXWGEAKFSAN-WUFINQPMSA-N
MW580.54 g/mol
LogP6.56
Rot. Bonds7

About N-[2-chloro-4-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

N-[2-chloro-4-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 100574871) has the molecular formula C29H27Cl2N5O2S and a molecular weight of 580.54 g/mol. Its IUPAC name is N-[2-chloro-4-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
PubChem CID100574871
Molecular FormulaC29H27Cl2N5O2S
Molecular Weight580.54 g/mol
Exact Mass579.13
IUPAC NameN-[2-chloro-4-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccc(Cl)c3)c2C)cc1Cl
InChIInChI=1S/C29H27Cl2N5O2S/c1-17-13-22(18(2)35(17)20-8-6-7-19(30)14-20)28-27(25-9-4-5-12-32-25)34-29(39)36(28)21-10-11-24(23(31)15-21)33-26(37)16-38-3/h4-15,27-28H,16H2,1-3H3,(H,33,37)(H,34,39)/t27-,28+/m0/s1
InChIKeyIIDGXWGEAKFSAN-WUFINQPMSA-N
XLogP6.56
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-4-[5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 133243312
N-[2-chloro-4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 133243313
N-[2-chloro-4-[(4S,5S)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100574895
N-[5-[(4R,5S)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
CID 100587009
N-[4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100568572
N-[2-chloro-4-[(4S,5S)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100575044
N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100575919
N-[2-chloro-4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100573129
N-[4-[(4R,5S)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
CID 100580431
N-[4-[(4S,5S)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
CID 100580439
2-methoxy-N-[4-[(4S,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide
CID 100581031
N-[4-[5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
CID 133243505

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?
The IUPAC name of N-[2-chloro-4-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 100574871) is N-[2-chloro-4-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[2-chloro-4-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?
The canonical SMILES for N-[2-chloro-4-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccc(Cl)c3)c2C)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?
The InChIKey is IIDGXWGEAKFSAN-WUFINQPMSA-N. The full InChI is InChI=1S/C29H27Cl2N5O2S/c1-17-13-22(18(2)35(17)20-8-6-7-19(30)14-20)28-27(25-9-4-5-12-32-25)34-29(39)36(28)21-10-11-24(23(31)15-21)33-26(37)16-38-3/h4-15,27-28H,16H2,1-3H3,(H,33,37)(H,34,39)/t27-,28+/m0/s1.
What are the key properties of N-[2-chloro-4-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?
N-[2-chloro-4-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 580.54 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 100574871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).