benzyl (2E,5S)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H18Cl2N2O3S2 — CID 98146371

About benzyl (2E,5S)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (2E,5S)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98146371) has the molecular formula C26H18Cl2N2O3S2 and a molecular weight of 541.48 g/mol. Its IUPAC name is benzyl (2E,5S)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (2E,5S)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98146371
• Molecular Formula: C26H18Cl2N2O3S2
• Molecular Weight: 541.48 g/mol
• Exact Mass: 540.01
• IUPAC Name: benzyl (2E,5S)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)c(Cl)c3)c2=O)=N1
• InChI: InChI=1S/C26H18Cl2N2O3S2/c1-15-22(25(32)33-14-16-6-3-2-4-7-16)23(20-8-5-11-34-20)30-24(31)21(35-26(30)29-15)13-17-9-10-18(27)19(28)12-17/h2-13,23H,14H2,1H3/b21-13+/t23-/m1/s1
• InChIKey: GMDKTGQYNYMBJY-FJWZAKCXSA-N
• XLogP: 5.35
• TPSA: 60.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2E,5S)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (2E,5S)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98146371) is benzyl (2E,5S)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl (2E,5S)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (2E,5S)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)c(Cl)c3)c2=O)=N1.

What is the InChIKey of benzyl (2E,5S)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GMDKTGQYNYMBJY-FJWZAKCXSA-N. The full InChI is InChI=1S/C26H18Cl2N2O3S2/c1-15-22(25(32)33-14-16-6-3-2-4-7-16)23(20-8-5-11-34-20)30-24(31)21(35-26(30)29-15)13-17-9-10-18(27)19(28)12-17/h2-13,23H,14H2,1H3/b21-13+/t23-/m1/s1.

What are the key properties of benzyl (2E,5S)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

benzyl (2E,5S)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 541.48 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2E,5S)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98146371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).