1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one

C18H14N2O4S — CID 108608646

IUPAC1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)C1c1ccco1
InChIInChI=1S/C18H14N2O4S/c1-2-11(21)14-15(12-7-5-9-24-12)20(17(23)16(14)22)18-19-10-6-3-4-8-13(10)25-18/h3-9,15,22H,2H2,1H3
InChIKeyTYLNJEVIKKQKAR-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.77
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one

1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one (PubChem CID 108608646) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
PubChem CID108608646
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)C1c1ccco1
InChIInChI=1S/C18H14N2O4S/c1-2-11(21)14-15(12-7-5-9-24-12)20(17(23)16(14)22)18-19-10-6-3-4-8-13(10)25-18/h3-9,15,22H,2H2,1H3
InChIKeyTYLNJEVIKKQKAR-UHFFFAOYSA-N
XLogP3.77
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108594512
1-(3,5-dimethylphenyl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108653689
1-(4-chlorophenyl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108654732
1-(2,4-dimethylphenyl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108655428
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1112253
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1114284
2-(furan-2-yl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108655341
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 7478389
1-(2,5-difluorophenyl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108655776
2-[3-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 11726036
(2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 1114275
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108607001

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one (CID 108608646) is 1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one is CCC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)C1c1ccco1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The InChIKey is TYLNJEVIKKQKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-2-11(21)14-15(12-7-5-9-24-12)20(17(23)16(14)22)18-19-10-6-3-4-8-13(10)25-18/h3-9,15,22H,2H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one has a molecular weight of 354.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one is sourced from PubChem (CID 108608646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).