ethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C20H17N3O3S2 — CID 5349331

IUPACethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2C1c1cccs1
InChIInChI=1S/C20H17N3O3S2/c1-3-26-19(25)16-12(2)22-20-23(17(16)14-5-4-10-27-14)18(24)15(28-20)11-13-6-8-21-9-7-13/h4-11,17H,3H2,1-2H3/b15-11-
InChIKeyXBOLZFRGPNSLCT-PTNGSMBKSA-N
MW411.51 g/mol
LogP2.25
Rot. Bonds4

About ethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5349331) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is ethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID5349331
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Nameethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2C1c1cccs1
InChIInChI=1S/C20H17N3O3S2/c1-3-26-19(25)16-12(2)22-20-23(17(16)14-5-4-10-27-14)18(24)15(28-20)11-13-6-8-21-9-7-13/h4-11,17H,3H2,1-2H3/b15-11-
InChIKeyXBOLZFRGPNSLCT-PTNGSMBKSA-N
XLogP2.25
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871410
ethyl 2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871633
ethyl (2Z,5S)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1238932
ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1238933
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
ethyl (2Z,5S)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51683170
ethyl (2E,5R)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2141489
ethyl (2E,5R)-2-[(3-bromophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40870966
ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5261776
ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51388204
ethyl (2E,5R)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2059095
ethyl (2E,5S)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2059097

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5349331) is ethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2C1c1cccs1.
What is the InChIKey of ethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XBOLZFRGPNSLCT-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-3-26-19(25)16-12(2)22-20-23(17(16)14-5-4-10-27-14)18(24)15(28-20)11-13-6-8-21-9-7-13/h4-11,17H,3H2,1-2H3/b15-11-.
What are the key properties of ethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5349331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).