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

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

ethyl (2Z,5S)-2-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98084716) has the molecular formula C32H31N3O7S and a molecular weight of 601.68 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5S)-2-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98084716
Molecular Formula	C32H31N3O7S
Molecular Weight	601.68 g/mol
Exact Mass	601.19
IUPAC Name	ethyl (2Z,5S)-2-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1OC(C)C
InChI	InChI=1S/C32H31N3O7S/c1-7-40-31(37)28-20(6)33-32-34(29(28)22-10-8-9-11-25(22)41-17(2)3)30(36)27(43-32)16-21-12-13-26(42-21)23-14-18(4)19(5)15-24(23)35(38)39/h8-17,29H,7H2,1-6H3/b27-16-/t29-/m0/s1
InChIKey	VAVXZUQBBRJJHV-VPHSIRQSSA-N
XLogP	5.37
TPSA	126.17 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	5.37
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 (2Z,5S)-2-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98084716) is ethyl (2Z,5S)-2-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1OC(C)C.

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

The InChIKey is VAVXZUQBBRJJHV-VPHSIRQSSA-N. The full InChI is InChI=1S/C32H31N3O7S/c1-7-40-31(37)28-20(6)33-32-34(29(28)22-10-8-9-11-25(22)41-17(2)3)30(36)27(43-32)16-21-12-13-26(42-21)23-14-18(4)19(5)15-24(23)35(38)39/h8-17,29H,7H2,1-6H3/b27-16-/t29-/m0/s1.

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

ethyl (2Z,5S)-2-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 601.68 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98084716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).