methyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

C29H26FN5O3S — CID 133208900

IUPACmethyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C29H26FN5O3S/c1-38-28(37)19-6-4-7-22(18-19)34-16-5-9-24(34)27-26(23-8-2-3-15-31-23)33-29(39)35(27)17-14-25(36)32-21-12-10-20(30)11-13-21/h2-13,15-16,18,26-27H,14,17H2,1H3,(H,32,36)(H,33,39)
InChIKeyJHCHXORKELLNMQ-UHFFFAOYSA-N
MW543.62 g/mol
LogP4.80
Rot. Bonds8

About methyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

methyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 133208900) has the molecular formula C29H26FN5O3S and a molecular weight of 543.62 g/mol. Its IUPAC name is methyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
PubChem CID133208900
Molecular FormulaC29H26FN5O3S
Molecular Weight543.62 g/mol
Exact Mass543.17
IUPAC Namemethyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C29H26FN5O3S/c1-38-28(37)19-6-4-7-22(18-19)34-16-5-9-24(34)27-26(23-8-2-3-15-31-23)33-29(39)35(27)17-14-25(36)32-21-12-10-20(30)11-13-21/h2-13,15-16,18,26-27H,14,17H2,1H3,(H,32,36)(H,33,39)
InChIKeyJHCHXORKELLNMQ-UHFFFAOYSA-N
XLogP4.80
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100694415
3-[2-[(4S,5R)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100692215
3-[2-[(4R,5R)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100692227
methyl 3-[2-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100701648
methyl 3-[2-[3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133209578
N-(4-fluorophenyl)-3-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208831
methyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133208426
3-[(4S,5R)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100684354
3-[2-[(4R,5S)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100669503
N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide
CID 100691699
3-[2-[(4R,5S)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100684702
3-[(4S,5S)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 100692394

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 133208900) is methyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The InChIKey is JHCHXORKELLNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3S/c1-38-28(37)19-6-4-7-22(18-19)34-16-5-9-24(34)27-26(23-8-2-3-15-31-23)33-29(39)35(27)17-14-25(36)32-21-12-10-20(30)11-13-21/h2-13,15-16,18,26-27H,14,17H2,1H3,(H,32,36)(H,33,39).
What are the key properties of methyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
methyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 543.62 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 133208900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).