1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C24H21N5O2S2 — CID 133156969

IUPAC1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1-c1nccs1
InChIInChI=1S/C24H21N5O2S2/c1-14-11-17(15(2)28(14)24-26-9-10-33-24)22-21(18-5-3-4-8-25-18)27-23(32)29(22)16-6-7-19-20(12-16)31-13-30-19/h3-12,21-22H,13H2,1-2H3,(H,27,32)
InChIKeyNBGWKNIEFUUZTG-UHFFFAOYSA-N
MW475.60 g/mol
LogP4.85
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156969) has the molecular formula C24H21N5O2S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133156969
Molecular FormulaC24H21N5O2S2
Molecular Weight475.60 g/mol
Exact Mass475.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1-c1nccs1
InChIInChI=1S/C24H21N5O2S2/c1-14-11-17(15(2)28(14)24-26-9-10-33-24)22-21(18-5-3-4-8-25-18)27-23(32)29(22)16-6-7-19-20(12-16)31-13-30-19/h3-12,21-22H,13H2,1-2H3,(H,27,32)
InChIKeyNBGWKNIEFUUZTG-UHFFFAOYSA-N
XLogP4.85
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157012
5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224117
1-(1,3-benzodioxol-5-yl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157029
1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157014
(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100501208
(4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100511006
2-[3-[3-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133157020
5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183013
(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599988
(4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125079386
1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157485
(4R,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100525338

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133156969) is 1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1-c1nccs1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is NBGWKNIEFUUZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S2/c1-14-11-17(15(2)28(14)24-26-9-10-33-24)22-21(18-5-3-4-8-25-18)27-23(32)29(22)16-6-7-19-20(12-16)31-13-30-19/h3-12,21-22H,13H2,1-2H3,(H,27,32).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 475.60 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).