2-methoxyethyl (2Z)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C20H18N2O4S3 — CID 2924411

IUPAC2-methoxyethyl (2Z)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1cccs1
InChIInChI=1S/C20H18N2O4S3/c1-12-16(19(24)26-8-7-25-2)17(14-6-4-10-28-14)22-18(23)15(29-20(22)21-12)11-13-5-3-9-27-13/h3-6,9-11,17H,7-8H2,1-2H3/b15-11-
InChIKeySFBGHANYRHUWLH-PTNGSMBKSA-N
MW446.58 g/mol
LogP2.55
Rot. Bonds6

About 2-methoxyethyl (2Z)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl (2Z)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2924411) has the molecular formula C20H18N2O4S3 and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-methoxyethyl (2Z)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (2Z)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2924411
Molecular FormulaC20H18N2O4S3
Molecular Weight446.58 g/mol
Exact Mass446.04
IUPAC Name2-methoxyethyl (2Z)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1cccs1
InChIInChI=1S/C20H18N2O4S3/c1-12-16(19(24)26-8-7-25-2)17(14-6-4-10-28-14)22-18(23)15(29-20(22)21-12)11-13-5-3-9-27-13/h3-6,9-11,17H,7-8H2,1-2H3/b15-11-
InChIKeySFBGHANYRHUWLH-PTNGSMBKSA-N
XLogP2.55
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2Z)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl (2Z)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2924411) is 2-methoxyethyl (2Z)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl (2Z)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl (2Z)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1cccs1.
What is the InChIKey of 2-methoxyethyl (2Z)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is SFBGHANYRHUWLH-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H18N2O4S3/c1-12-16(19(24)26-8-7-25-2)17(14-6-4-10-28-14)22-18(23)15(29-20(22)21-12)11-13-5-3-9-27-13/h3-6,9-11,17H,7-8H2,1-2H3/b15-11-.
What are the key properties of 2-methoxyethyl (2Z)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
2-methoxyethyl (2Z)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 446.58 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2Z)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2924411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).