(2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C31H21ClFN3O3S — CID 21208733

About (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 21208733) has the molecular formula C31H21ClFN3O3S and a molecular weight of 570.05 g/mol. Its IUPAC name is (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 21208733
• Molecular Formula: C31H21ClFN3O3S
• Molecular Weight: 570.05 g/mol
• Exact Mass: 569.10
• IUPAC Name: (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)n2c(s/c(=C\c3ccc(-c4cccc(Cl)c4)o3)c2=O)=N1
• InChI: InChI=1S/C31H21ClFN3O3S/c1-18-27(29(37)35-23-8-3-2-4-9-23)28(19-10-12-22(33)13-11-19)36-30(38)26(40-31(36)34-18)17-24-14-15-25(39-24)20-6-5-7-21(32)16-20/h2-17,28H,1H3,(H,35,37)/b26-17-
• InChIKey: SRBHRAPZXAQWNP-ONUIUJJFSA-N
• XLogP: 5.93
• TPSA: 76.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.05
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 21208733) is (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)n2c(s/c(=C\c3ccc(-c4cccc(Cl)c4)o3)c2=O)=N1.

What is the InChIKey of (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is SRBHRAPZXAQWNP-ONUIUJJFSA-N. The full InChI is InChI=1S/C31H21ClFN3O3S/c1-18-27(29(37)35-23-8-3-2-4-9-23)28(19-10-12-22(33)13-11-19)36-30(38)26(40-31(36)34-18)17-24-14-15-25(39-24)20-6-5-7-21(32)16-20/h2-17,28H,1H3,(H,35,37)/b26-17-.

What are the key properties of (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 570.05 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 21208733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).