[3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-2-oxoimidazolidin-4-yl] furan-2-carboxylate

C20H17N3O4S — CID 88808723

IUPAC[3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-2-oxoimidazolidin-4-yl] furan-2-carboxylate
SMILESC#CC(C)(C)N1CC(OC(=O)c2ccco2)N(c2nc3ccccc3s2)C1=O
InChIInChI=1S/C20H17N3O4S/c1-4-20(2,3)22-12-16(27-17(24)14-9-7-11-26-14)23(19(22)25)18-21-13-8-5-6-10-15(13)28-18/h1,5-11,16H,12H2,2-3H3
InChIKeyDPTALSBOVBOAMH-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.73
Rot. Bonds4

About [3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-2-oxoimidazolidin-4-yl] furan-2-carboxylate

[3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-2-oxoimidazolidin-4-yl] furan-2-carboxylate (PubChem CID 88808723) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-2-oxoimidazolidin-4-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-2-oxoimidazolidin-4-yl] furan-2-carboxylate
PubChem CID88808723
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name[3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-2-oxoimidazolidin-4-yl] furan-2-carboxylate
SMILESC#CC(C)(C)N1CC(OC(=O)c2ccco2)N(c2nc3ccccc3s2)C1=O
InChIInChI=1S/C20H17N3O4S/c1-4-20(2,3)22-12-16(27-17(24)14-9-7-11-26-14)23(19(22)25)18-21-13-8-5-6-10-15(13)28-18/h1,5-11,16H,12H2,2-3H3
InChIKeyDPTALSBOVBOAMH-UHFFFAOYSA-N
XLogP3.73
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate
CID 70624496
1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108594512
3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-methylimidazolidin-2-one
CID 70624053
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]furan-2-carboxamide
CID 121109173
1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108608646
dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 139222059
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 71796080
2-[3-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 11726036
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate
CID 90606809
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate
CID 90606956
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate
CID 90606907

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-2-oxoimidazolidin-4-yl] furan-2-carboxylate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-2-oxoimidazolidin-4-yl] furan-2-carboxylate (CID 88808723) is [3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-2-oxoimidazolidin-4-yl] furan-2-carboxylate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-2-oxoimidazolidin-4-yl] furan-2-carboxylate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-2-oxoimidazolidin-4-yl] furan-2-carboxylate is C#CC(C)(C)N1CC(OC(=O)c2ccco2)N(c2nc3ccccc3s2)C1=O.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-2-oxoimidazolidin-4-yl] furan-2-carboxylate?
The InChIKey is DPTALSBOVBOAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-4-20(2,3)22-12-16(27-17(24)14-9-7-11-26-14)23(19(22)25)18-21-13-8-5-6-10-15(13)28-18/h1,5-11,16H,12H2,2-3H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-2-oxoimidazolidin-4-yl] furan-2-carboxylate?
[3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-2-oxoimidazolidin-4-yl] furan-2-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)-1-(2-methylbut-3-yn-2-yl)-2-oxoimidazolidin-4-yl] furan-2-carboxylate is sourced from PubChem (CID 88808723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).