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

C21H16N2O5S2 — CID 981962

IUPACmethyl (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
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cccs1
InChIInChI=1S/C21H16N2O5S2/c1-11-17(20(25)26-2)18(15-4-3-7-29-15)23-19(24)16(30-21(23)22-11)9-12-5-6-13-14(8-12)28-10-27-13/h3-9,18H,10H2,1-2H3/t18-/m0/s1
InChIKeyNUFKKDZOYDMNJV-SFHVURJKSA-N
MW440.50 g/mol
LogP2.20
Rot. Bonds3

About 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

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 (PubChem CID 981962) has the molecular formula C21H16N2O5S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID981962
Molecular FormulaC21H16N2O5S2
Molecular Weight440.50 g/mol
Exact Mass440.05
IUPAC Namemethyl (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
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cccs1
InChIInChI=1S/C21H16N2O5S2/c1-11-17(20(25)26-2)18(15-4-3-7-29-15)23-19(24)16(30-21(23)22-11)9-12-5-6-13-14(8-12)28-10-27-13/h3-9,18H,10H2,1-2H3/t18-/m0/s1
InChIKeyNUFKKDZOYDMNJV-SFHVURJKSA-N
XLogP2.20
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21208331
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 (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 (5R)-2-benzylidene-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 981955
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-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 92958537
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 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2918195
methyl (2E,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40870969
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
ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 19574809

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)N=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cccs1.
What is the InChIKey of 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?
The InChIKey is NUFKKDZOYDMNJV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H16N2O5S2/c1-11-17(20(25)26-2)18(15-4-3-7-29-15)23-19(24)16(30-21(23)22-11)9-12-5-6-13-14(8-12)28-10-27-13/h3-9,18H,10H2,1-2H3/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 440.50 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 981962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).