methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

About methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 100596147) has the molecular formula C29H27N5O4S and a molecular weight of 541.63 g/mol. Its IUPAC name is methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Name	methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
PubChem CID	100596147
Molecular Formula	C29H27N5O4S
Molecular Weight	541.63 g/mol
Exact Mass	541.18
IUPAC Name	methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILES	COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(C)=O)c2)c1
InChI	InChI=1S/C29H27N5O4S/c1-18(35)31-23-17-21(12-13-25(23)37-2)34-27(26(32-29(34)39)22-10-4-5-14-30-22)24-11-7-15-33(24)20-9-6-8-19(16-20)28(36)38-3/h4-17,26-27H,1-3H3,(H,31,35)(H,32,39)/t26-,27-/m1/s1
InChIKey	HHLOGBHOGMBMAW-KAYWLYCHSA-N
XLogP	4.80
TPSA	97.72 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 100596147) is methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The canonical SMILES for methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(C)=O)c2)c1.

What is the InChIKey of methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The InChIKey is HHLOGBHOGMBMAW-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H27N5O4S/c1-18(35)31-23-17-21(12-13-25(23)37-2)34-27(26(32-29(34)39)22-10-4-5-14-30-22)24-11-7-15-33(24)20-9-6-8-19(16-20)28(36)38-3/h4-17,26-27H,1-3H3,(H,31,35)(H,32,39)/t26-,27-/m1/s1.

What are the key properties of methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 541.63 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 100596147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).