ethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate

C23H21N5O2S2 — CID 133155454

IUPACethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=S)NC(c2ccccn2)C1c1cccn1-c1nc2ccccc2s1
InChIInChI=1S/C23H21N5O2S2/c1-2-30-19(29)14-28-21(20(26-22(28)31)16-9-5-6-12-24-16)17-10-7-13-27(17)23-25-15-8-3-4-11-18(15)32-23/h3-13,20-21H,2,14H2,1H3,(H,26,31)
InChIKeyFVMVQZVWFHCVCM-UHFFFAOYSA-N
MW463.59 g/mol
LogP4.02
Rot. Bonds6

About ethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate

ethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 133155454) has the molecular formula C23H21N5O2S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is ethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID133155454
Molecular FormulaC23H21N5O2S2
Molecular Weight463.59 g/mol
Exact Mass463.11
IUPAC Nameethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=S)NC(c2ccccn2)C1c1cccn1-c1nc2ccccc2s1
InChIInChI=1S/C23H21N5O2S2/c1-2-30-19(29)14-28-21(20(26-22(28)31)16-9-5-6-12-24-16)17-10-7-13-27(17)23-25-15-8-3-4-11-18(15)32-23/h3-13,20-21H,2,14H2,1H3,(H,26,31)
InChIKeyFVMVQZVWFHCVCM-UHFFFAOYSA-N
XLogP4.02
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.02
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

3-[2-[3-(2-ethoxy-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133155546
3-[(4R,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100702837
3-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 100695803
N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide
CID 100541575
N-[4-[(4S,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide
CID 100541592
N-[4-[(4S,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100624531
ethyl 2-[5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
CID 133155451
ethyl 2-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
CID 133155478
N-[5-[(4S,5S)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100646887
N-[5-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 133208125
N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide
CID 100660705
1-ethyl-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133221611

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate (CID 133155454) is ethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate is CCOC(=O)CN1C(=S)NC(c2ccccn2)C1c1cccn1-c1nc2ccccc2s1.
What is the InChIKey of ethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is FVMVQZVWFHCVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S2/c1-2-30-19(29)14-28-21(20(26-22(28)31)16-9-5-6-12-24-16)17-10-7-13-27(17)23-25-15-8-3-4-11-18(15)32-23/h3-13,20-21H,2,14H2,1H3,(H,26,31).
What are the key properties of ethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate?
ethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 463.59 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 133155454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).