6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C18H14N4O5S2 — CID 134497318

About 6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 134497318) has the molecular formula C18H14N4O5S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
• PubChem CID: 134497318
• Molecular Formula: C18H14N4O5S2
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.04
• IUPAC Name: 6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
• SMILES: COc1cccc(C=Cc2[nH]c(=S)[nH]c(=O)c2C#N)c1OCC1SC(=O)NC1=O
• InChI: InChI=1S/C18H14N4O5S2/c1-26-12-4-2-3-9(14(12)27-8-13-16(24)22-18(25)29-13)5-6-11-10(7-19)15(23)21-17(28)20-11/h2-6,13H,8H2,1H3,(H,22,24,25)(H2,20,21,23,28)
• InChIKey: VHXKAVJEYGQGLQ-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 137.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?

The IUPAC name of 6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 134497318) is 6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

What is the SMILES notation for 6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?

The canonical SMILES for 6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is COc1cccc(C=Cc2[nH]c(=S)[nH]c(=O)c2C#N)c1OCC1SC(=O)NC1=O.

What is the InChIKey of 6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?

The InChIKey is VHXKAVJEYGQGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S2/c1-26-12-4-2-3-9(14(12)27-8-13-16(24)22-18(25)29-13)5-6-11-10(7-19)15(23)21-17(28)20-11/h2-6,13H,8H2,1H3,(H,22,24,25)(H2,20,21,23,28).

What are the key properties of 6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?

6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 430.47 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 134497318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).