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

C29H23N3O6S2 — CID 5119491

IUPACprop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2C1c1ccc(SC)cc1
InChIInChI=1S/C29H23N3O6S2/c1-4-15-37-28(34)25-17(2)30-29-31(26(25)18-9-12-20(39-3)13-10-18)27(33)24(40-29)16-19-11-14-23(38-19)21-7-5-6-8-22(21)32(35)36/h4-14,16,26H,1,15H2,2-3H3
InChIKeyVEDYMHIHLTYACQ-UHFFFAOYSA-N
MW573.65 g/mol
LogP4.85
Rot. Bonds8

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

prop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5119491) has the molecular formula C29H23N3O6S2 and a molecular weight of 573.65 g/mol. Its IUPAC name is prop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID5119491
Molecular FormulaC29H23N3O6S2
Molecular Weight573.65 g/mol
Exact Mass573.10
IUPAC Nameprop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2C1c1ccc(SC)cc1
InChIInChI=1S/C29H23N3O6S2/c1-4-15-37-28(34)25-17(2)30-29-31(26(25)18-9-12-20(39-3)13-10-18)27(33)24(40-29)16-19-11-14-23(38-19)21-7-5-6-8-22(21)32(35)36/h4-14,16,26H,1,15H2,2-3H3
InChIKeyVEDYMHIHLTYACQ-UHFFFAOYSA-N
XLogP4.85
TPSA116.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5119492
prop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5119678
propan-2-yl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3481718
2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3981880
ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860943
prop-2-enyl (2E,5S)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98144076
ethyl (2E)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11839853
ethyl (2Z)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343658
ethyl (2E,5R)-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2132222
ethyl (2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207413
ethyl (2Z,5R)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258607
ethyl (2Z)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6301896

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5119491) is prop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2C1c1ccc(SC)cc1.
What is the InChIKey of prop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is VEDYMHIHLTYACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O6S2/c1-4-15-37-28(34)25-17(2)30-29-31(26(25)18-9-12-20(39-3)13-10-18)27(33)24(40-29)16-19-11-14-23(38-19)21-7-5-6-8-22(21)32(35)36/h4-14,16,26H,1,15H2,2-3H3.
What are the key properties of prop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
prop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 573.65 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5119491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).