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

C19H14N2O4S — CID 51051230

IUPAC4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-methylbenzonitrile
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C)c1
InChIInChI=1S/C19H14N2O4S/c1-11-7-14(5-4-13(11)10-20)25-15-6-3-12(8-16(15)24-2)9-17-18(22)21-19(23)26-17/h3-9H,1-2H3,(H,21,22,23)/b17-9-
InChIKeyVLADDWWLIPJKPO-MFOYZWKCSA-N
MW366.40 g/mol
LogP3.99
Rot. Bonds4

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

4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-methylbenzonitrile (PubChem CID 51051230) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-methylbenzonitrile
PubChem CID51051230
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-methylbenzonitrile
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C)c1
InChIInChI=1S/C19H14N2O4S/c1-11-7-14(5-4-13(11)10-20)25-15-6-3-12(8-16(15)24-2)9-17-18(22)21-19(23)26-17/h3-9H,1-2H3,(H,21,22,23)/b17-9-
InChIKeyVLADDWWLIPJKPO-MFOYZWKCSA-N
XLogP3.99
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.99
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]-2-methylbenzonitrile?
The IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-methylbenzonitrile (CID 51051230) is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-methylbenzonitrile.
What is the SMILES notation for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-methylbenzonitrile?
The canonical SMILES for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-methylbenzonitrile is COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C)c1.
What is the InChIKey of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-methylbenzonitrile?
The InChIKey is VLADDWWLIPJKPO-MFOYZWKCSA-N. The full InChI is InChI=1S/C19H14N2O4S/c1-11-7-14(5-4-13(11)10-20)25-15-6-3-12(8-16(15)24-2)9-17-18(22)21-19(23)26-17/h3-9H,1-2H3,(H,21,22,23)/b17-9-.
What are the key properties of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-methylbenzonitrile?
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-methylbenzonitrile has a molecular weight of 366.40 g/mol, XLogP of 3.99, 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]-2-methylbenzonitrile is sourced from PubChem (CID 51051230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).