(2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C26H23Cl2N3O4S — CID 126103672

About (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126103672) has the molecular formula C26H23Cl2N3O4S and a molecular weight of 544.46 g/mol. Its IUPAC name is (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126103672
• Molecular Formula: C26H23Cl2N3O4S
• Molecular Weight: 544.46 g/mol
• Exact Mass: 543.08
• IUPAC Name: (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H23Cl2N3O4S/c1-4-30(5-2)25(33)22-14(3)29-26-31(23(22)15-6-8-17(27)9-7-15)24(32)21(36-26)11-16-10-19-20(12-18(16)28)35-13-34-19/h6-12,23H,4-5,13H2,1-3H3/b21-11+/t23-/m1/s1
• InChIKey: MYNNQSWQWPJBDX-YLVTVWEBSA-N
• XLogP: 4.14
• TPSA: 73.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.46
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126103672) is (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is MYNNQSWQWPJBDX-YLVTVWEBSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4S/c1-4-30(5-2)25(33)22-14(3)29-26-31(23(22)15-6-8-17(27)9-7-15)24(32)21(36-26)11-16-10-19-20(12-18(16)28)35-13-34-19/h6-12,23H,4-5,13H2,1-3H3/b21-11+/t23-/m1/s1.

What are the key properties of (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 544.46 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126103672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).