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

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

ethyl (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 17389060) has the molecular formula C28H22ClN3O7S and a molecular weight of 580.02 g/mol. Its IUPAC name is ethyl (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	17389060
Molecular Formula	C28H22ClN3O7S
Molecular Weight	580.02 g/mol
Exact Mass	579.09
IUPAC Name	ethyl (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-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)n2C1c1cccc(OC)c1
InChI	InChI=1S/C28H22ClN3O7S/c1-4-38-27(34)24-15(2)30-28-31(25(24)16-6-5-7-18(12-16)37-3)26(33)23(40-28)14-19-9-11-22(39-19)20-10-8-17(29)13-21(20)32(35)36/h5-14,25H,4H2,1-3H3/b23-14+
InChIKey	AQTJWHJASGOGIA-OEAKJJBVSA-N
XLogP	4.63
TPSA	126.17 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.02
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of ethyl (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 17389060) is ethyl (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-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)n2C1c1cccc(OC)c1.

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

The InChIKey is AQTJWHJASGOGIA-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H22ClN3O7S/c1-4-38-27(34)24-15(2)30-28-31(25(24)16-6-5-7-18(12-16)37-3)26(33)23(40-28)14-19-9-11-22(39-19)20-10-8-17(29)13-21(20)32(35)36/h5-14,25H,4H2,1-3H3/b23-14+.

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

ethyl (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 580.02 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 17389060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).