ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H24N2O3S2 — CID 21234499

About ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21234499) has the molecular formula C31H24N2O3S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21234499
• Molecular Formula: C31H24N2O3S2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.12
• IUPAC Name: ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)c4ccccc34)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C31H24N2O3S2/c1-3-36-30(35)26-27(20-10-5-4-6-11-20)32-31-33(28(26)24-14-9-17-37-24)29(34)25(38-31)18-21-16-15-19(2)22-12-7-8-13-23(21)22/h4-18,28H,3H2,1-2H3/b25-18-
• InChIKey: PFRMIUATXZVCMB-BWAHOGKJSA-N
• XLogP: 5.46
• TPSA: 60.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21234499) is ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)c4ccccc34)c(=O)n2C1c1cccs1.

What is the InChIKey of ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PFRMIUATXZVCMB-BWAHOGKJSA-N. The full InChI is InChI=1S/C31H24N2O3S2/c1-3-36-30(35)26-27(20-10-5-4-6-11-20)32-31-33(28(26)24-14-9-17-37-24)29(34)25(38-31)18-21-16-15-19(2)22-12-7-8-13-23(21)22/h4-18,28H,3H2,1-2H3/b25-18-.

What are the key properties of ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 536.68 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21234499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).