methyl (2E)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C20H15N3O5S2 — CID 44722126

IUPACmethyl (2E)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2C1c1cccs1
InChIInChI=1S/C20H15N3O5S2/c1-11-16(19(25)28-2)17(14-7-4-8-29-14)22-18(24)15(30-20(22)21-11)10-12-5-3-6-13(9-12)23(26)27/h3-10,17H,1-2H3/b15-10+
InChIKeyPXWRDNPUUVLOCF-XNTDXEJSSA-N
MW441.49 g/mol
LogP2.38
Rot. Bonds4

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

methyl (2E)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 44722126) has the molecular formula C20H15N3O5S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is methyl (2E)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID44722126
Molecular FormulaC20H15N3O5S2
Molecular Weight441.49 g/mol
Exact Mass441.05
IUPAC Namemethyl (2E)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2C1c1cccs1
InChIInChI=1S/C20H15N3O5S2/c1-11-16(19(25)28-2)17(14-7-4-8-29-14)22-18(24)15(30-20(22)21-11)10-12-5-3-6-13(9-12)23(26)27/h3-10,17H,1-2H3/b15-10+
InChIKeyPXWRDNPUUVLOCF-XNTDXEJSSA-N
XLogP2.38
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2E,5S)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27283531
methyl (2Z,5R)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2297097
methyl (2E,5S)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2392278
methyl (2Z,5R)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2392280
methyl (5R)-2-benzylidene-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 981955
methyl (5R)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444939
methyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6374768
methyl (2E)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 117069219
propan-2-yl (2Z,5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2144094
methyl (2E,5S)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 92958537
methyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 981962
ethyl 2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871542

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 44722126) is methyl (2E)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2C1c1cccs1.
What is the InChIKey of methyl (2E)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is PXWRDNPUUVLOCF-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H15N3O5S2/c1-11-16(19(25)28-2)17(14-7-4-8-29-14)22-18(24)15(30-20(22)21-11)10-12-5-3-6-13(9-12)23(26)27/h3-10,17H,1-2H3/b15-10+.
What are the key properties of methyl (2E)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 441.49 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 44722126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).