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

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

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5343834) has the molecular formula C29H23N3O8S and a molecular weight of 573.58 g/mol. Its IUPAC name is ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	5343834
Molecular Formula	C29H23N3O8S
Molecular Weight	573.58 g/mol
Exact Mass	573.12
IUPAC Name	ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-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(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2C1c1ccc2c(c1)OCO2
InChI	InChI=1S/C29H23N3O8S/c1-4-37-28(34)25-16(3)30-29-31(26(25)18-7-9-22-23(12-18)39-14-38-22)27(33)24(41-29)13-19-8-10-21(40-19)17-6-5-15(2)20(11-17)32(35)36/h5-13,26H,4,14H2,1-3H3/b24-13-
InChIKey	NIPAKBZNERTVOE-CFRMEGHHSA-N
XLogP	4.00
TPSA	135.40 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	4.00
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)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5343834) is ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-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(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2C1c1ccc2c(c1)OCO2.

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

The InChIKey is NIPAKBZNERTVOE-CFRMEGHHSA-N. The full InChI is InChI=1S/C29H23N3O8S/c1-4-37-28(34)25-16(3)30-29-31(26(25)18-7-9-22-23(12-18)39-14-38-22)27(33)24(41-29)13-19-8-10-21(40-19)17-6-5-15(2)20(11-17)32(35)36/h5-13,26H,4,14H2,1-3H3/b24-13-.

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

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 573.58 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5343834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).