3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-yl-2H-pyrrol-5-one

C22H15N3O4S — CID 3719648

IUPAC3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-yl-2H-pyrrol-5-one
SMILESCc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc3ccccc23)s1
InChIInChI=1S/C22H15N3O4S/c1-12-23-24-22(30-12)25-18(15-9-4-7-13-6-2-3-8-14(13)15)17(20(27)21(25)28)19(26)16-10-5-11-29-16/h2-11,18,27H,1H3
InChIKeyHZVHCVRUAVFONP-UHFFFAOYSA-N
MW417.45 g/mol
LogP4.38
Rot. Bonds4

About 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-yl-2H-pyrrol-5-one

3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-yl-2H-pyrrol-5-one (PubChem CID 3719648) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-yl-2H-pyrrol-5-one
PubChem CID3719648
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC Name3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-yl-2H-pyrrol-5-one
SMILESCc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc3ccccc23)s1
InChIInChI=1S/C22H15N3O4S/c1-12-23-24-22(30-12)25-18(15-9-4-7-13-6-2-3-8-14(13)15)17(20(27)21(25)28)19(26)16-10-5-11-29-16/h2-11,18,27H,1H3
InChIKeyHZVHCVRUAVFONP-UHFFFAOYSA-N
XLogP4.38
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-yl-2H-pyrrol-5-one (CID 3719648) is 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-yl-2H-pyrrol-5-one is Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc3ccccc23)s1.
What is the InChIKey of 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-yl-2H-pyrrol-5-one?
The InChIKey is HZVHCVRUAVFONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S/c1-12-23-24-22(30-12)25-18(15-9-4-7-13-6-2-3-8-14(13)15)17(20(27)21(25)28)19(26)16-10-5-11-29-16/h2-11,18,27H,1H3.
What are the key properties of 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-yl-2H-pyrrol-5-one?
3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-yl-2H-pyrrol-5-one has a molecular weight of 417.45 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-yl-2H-pyrrol-5-one is sourced from PubChem (CID 3719648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).