ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126040419) has the molecular formula C25H25N3O8S and a molecular weight of 527.56 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	126040419
Molecular Formula	C25H25N3O8S
Molecular Weight	527.56 g/mol
Exact Mass	527.14
IUPAC Name	ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
InChI	InChI=1S/C25H25N3O8S/c1-6-34-24(30)21-14(4)26-25-27(22(21)15-7-9-17(35-13(2)3)18(11-15)33-5)23(29)19(37-25)12-16-8-10-20(36-16)28(31)32/h7-13,22H,6H2,1-5H3/b19-12-/t22-/m0/s1
InChIKey	GGQPDRDDFMIJTB-LPRAYXGFSA-N
XLogP	3.10
TPSA	135.40 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126040419) is ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GGQPDRDDFMIJTB-LPRAYXGFSA-N. The full InChI is InChI=1S/C25H25N3O8S/c1-6-34-24(30)21-14(4)26-25-27(22(21)15-7-9-17(35-13(2)3)18(11-15)33-5)23(29)19(37-25)12-16-8-10-20(36-16)28(31)32/h7-13,22H,6H2,1-5H3/b19-12-/t22-/m0/s1.

What are the key properties of ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 527.56 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126040419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).