4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]naphthalene-1-carbonitrile

C22H14N2O4S — CID 25009028

IUPAC4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]naphthalene-1-carbonitrile
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c2ccccc12
InChIInChI=1S/C22H14N2O4S/c1-27-19-10-13(11-20-21(25)24-22(26)29-20)6-8-18(19)28-17-9-7-14(12-23)15-4-2-3-5-16(15)17/h2-11H,1H3,(H,24,25,26)/b20-11-
InChIKeyCEHJREUZXNARDW-JAIQZWGSSA-N
MW402.43 g/mol
LogP4.84
Rot. Bonds4

About 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]naphthalene-1-carbonitrile

4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]naphthalene-1-carbonitrile (PubChem CID 25009028) has the molecular formula C22H14N2O4S and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]naphthalene-1-carbonitrile
PubChem CID25009028
Molecular FormulaC22H14N2O4S
Molecular Weight402.43 g/mol
Exact Mass402.07
IUPAC Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]naphthalene-1-carbonitrile
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c2ccccc12
InChIInChI=1S/C22H14N2O4S/c1-27-19-10-13(11-20-21(25)24-22(26)29-20)6-8-18(19)28-17-9-7-14(12-23)15-4-2-3-5-16(15)17/h2-11H,1H3,(H,24,25,26)/b20-11-
InChIKeyCEHJREUZXNARDW-JAIQZWGSSA-N
XLogP4.84
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]naphthalene-1-carbonitrile?
The IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]naphthalene-1-carbonitrile (CID 25009028) is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]naphthalene-1-carbonitrile is COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]naphthalene-1-carbonitrile?
The InChIKey is CEHJREUZXNARDW-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H14N2O4S/c1-27-19-10-13(11-20-21(25)24-22(26)29-20)6-8-18(19)28-17-9-7-14(12-23)15-4-2-3-5-16(15)17/h2-11H,1H3,(H,24,25,26)/b20-11-.
What are the key properties of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]naphthalene-1-carbonitrile?
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]naphthalene-1-carbonitrile has a molecular weight of 402.43 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]naphthalene-1-carbonitrile is sourced from PubChem (CID 25009028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).