(2E,5S)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C27H23N3O4S2 — CID 2140338

About (2E,5S)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 2140338) has the molecular formula C27H23N3O4S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is (2E,5S)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 2140338
• Molecular Formula: C27H23N3O4S2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.11
• IUPAC Name: (2E,5S)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2C)=C(C)N=3)ccc1O
• InChI: InChI=1S/C27H23N3O4S2/c1-15-7-4-5-8-18(15)29-25(32)23-16(2)28-27-30(24(23)21-9-6-12-35-21)26(33)22(36-27)14-17-10-11-19(31)20(13-17)34-3/h4-14,24,31H,1-3H3,(H,29,32)/b22-14+/t24-/m1/s1
• InChIKey: ZQVSFJZUFGNULH-MGSPXPDISA-N
• XLogP: 3.96
• TPSA: 92.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 2140338) is (2E,5S)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2C)=C(C)N=3)ccc1O.

What is the InChIKey of (2E,5S)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is ZQVSFJZUFGNULH-MGSPXPDISA-N. The full InChI is InChI=1S/C27H23N3O4S2/c1-15-7-4-5-8-18(15)29-25(32)23-16(2)28-27-30(24(23)21-9-6-12-35-21)26(33)22(36-27)14-17-10-11-19(31)20(13-17)34-3/h4-14,24,31H,1-3H3,(H,29,32)/b22-14+/t24-/m1/s1.

What are the key properties of (2E,5S)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2140338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).