(E)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile

C20H18N4O2S2 — CID 135851101

About (E)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile

(E)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile (PubChem CID 135851101) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (E)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
• PubChem CID: 135851101
• Molecular Formula: C20H18N4O2S2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.09
• IUPAC Name: (E)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(\C#N)c2nc(CSc3nc(C)cc(C)n3)cs2)ccc1O
• InChI: InChI=1S/C20H18N4O2S2/c1-12-6-13(2)23-20(22-12)28-11-16-10-27-19(24-16)15(9-21)7-14-4-5-17(25)18(8-14)26-3/h4-8,10,25H,11H2,1-3H3/b15-7+
• InChIKey: VOUYKFVNWCTAFQ-VIZOYTHASA-N
• XLogP: 4.62
• TPSA: 91.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?

The IUPAC name of (E)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile (CID 135851101) is (E)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for (E)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?

The canonical SMILES for (E)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc(CSc3nc(C)cc(C)n3)cs2)ccc1O.

What is the InChIKey of (E)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?

The InChIKey is VOUYKFVNWCTAFQ-VIZOYTHASA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-12-6-13(2)23-20(22-12)28-11-16-10-27-19(24-16)15(9-21)7-14-4-5-17(25)18(8-14)26-3/h4-8,10,25H,11H2,1-3H3/b15-7+.

What are the key properties of (E)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?

(E)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 410.52 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135851101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).