[4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate

C23H21N3O5S2 — CID 59764024

IUPAC[4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
SMILESCOc1cccc(-c2ccnc(C3(c4ccc(OS(C)(=O)=O)cc4)NC(=S)N(C)C3=O)c2)c1
InChIInChI=1S/C23H21N3O5S2/c1-26-21(27)23(25-22(26)32,17-7-9-18(10-8-17)31-33(3,28)29)20-14-16(11-12-24-20)15-5-4-6-19(13-15)30-2/h4-14H,1-3H3,(H,25,32)
InChIKeyWAVZRBCWOZVNHD-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.69
Rot. Bonds6

About [4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate

[4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate (PubChem CID 59764024) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is [4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
PubChem CID59764024
Molecular FormulaC23H21N3O5S2
Molecular Weight483.57 g/mol
Exact Mass483.09
IUPAC Name[4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
SMILESCOc1cccc(-c2ccnc(C3(c4ccc(OS(C)(=O)=O)cc4)NC(=S)N(C)C3=O)c2)c1
InChIInChI=1S/C23H21N3O5S2/c1-26-21(27)23(25-22(26)32,17-7-9-18(10-8-17)31-33(3,28)29)20-14-16(11-12-24-20)15-5-4-6-19(13-15)30-2/h4-14H,1-3H3,(H,25,32)
InChIKeyWAVZRBCWOZVNHD-UHFFFAOYSA-N
XLogP2.69
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
CID 87772660
[4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate
CID 87682940
[3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
CID 87682520
[3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 87728020
[3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
CID 143463786
(5R)-5-(3-methoxyphenyl)-5-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione
CID 94081397
[2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate
CID 87784122
[2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate
CID 87784376
2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11594966
[3-[8-(3-bromophenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
CID 59671736
N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide
CID 59682985
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate (CID 59764024) is [4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate is COc1cccc(-c2ccnc(C3(c4ccc(OS(C)(=O)=O)cc4)NC(=S)N(C)C3=O)c2)c1.
What is the InChIKey of [4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
The InChIKey is WAVZRBCWOZVNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S2/c1-26-21(27)23(25-22(26)32,17-7-9-18(10-8-17)31-33(3,28)29)20-14-16(11-12-24-20)15-5-4-6-19(13-15)30-2/h4-14H,1-3H3,(H,25,32).
What are the key properties of [4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
[4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate has a molecular weight of 483.57 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 59764024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).