(5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione

C18H17NO3S — CID 10245887

IUPAC(5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc2cc(CC/C(C)=C3/SC(=O)NC3=O)ccc2c1
InChIInChI=1S/C18H17NO3S/c1-11(16-17(20)19-18(21)23-16)3-4-12-5-6-14-10-15(22-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3,(H,19,20,21)/b16-11+
InChIKeyWDPTUJFTFOUZBU-LFIBNONCSA-N
MW327.41 g/mol
LogP4.04
Rot. Bonds4

About (5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10245887) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is (5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione
PubChem CID10245887
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name(5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc2cc(CC/C(C)=C3/SC(=O)NC3=O)ccc2c1
InChIInChI=1S/C18H17NO3S/c1-11(16-17(20)19-18(21)23-16)3-4-12-5-6-14-10-15(22-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3,(H,19,20,21)/b16-11+
InChIKeyWDPTUJFTFOUZBU-LFIBNONCSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione (CID 10245887) is (5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione is COc1ccc2cc(CC/C(C)=C3/SC(=O)NC3=O)ccc2c1.
What is the InChIKey of (5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WDPTUJFTFOUZBU-LFIBNONCSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-11(16-17(20)19-18(21)23-16)3-4-12-5-6-14-10-15(22-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3,(H,19,20,21)/b16-11+.
What are the key properties of (5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 327.41 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[4-(6-methoxynaphthalen-2-yl)butan-2-ylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10245887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).