ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207825) has the molecular formula C27H19ClFN3O6S and a molecular weight of 567.98 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	21207825
Molecular Formula	C27H19ClFN3O6S
Molecular Weight	567.98 g/mol
Exact Mass	567.07
IUPAC Name	ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2C1c1ccc(F)cc1
InChI	InChI=1S/C27H19ClFN3O6S/c1-3-37-26(34)23-14(2)30-27-31(24(23)15-4-7-17(29)8-5-15)25(33)22(39-27)13-18-9-11-21(38-18)19-10-6-16(28)12-20(19)32(35)36/h4-13,24H,3H2,1-2H3/b22-13-
InChIKey	SWAHWCFLJOCCJJ-XKZIYDEJSA-N
XLogP	4.76
TPSA	116.94 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.98
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207825) is ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2C1c1ccc(F)cc1.

What is the InChIKey of ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SWAHWCFLJOCCJJ-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H19ClFN3O6S/c1-3-37-26(34)23-14(2)30-27-31(24(23)15-4-7-17(29)8-5-15)25(33)22(39-27)13-18-9-11-21(38-18)19-10-6-16(28)12-20(19)32(35)36/h4-13,24H,3H2,1-2H3/b22-13-.

What are the key properties of ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 567.98 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).