ethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C21H18BrN3O3S — CID 4776707

IUPACethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc[nH]3)c(=O)n2C1c1ccc(Br)cc1
InChIInChI=1S/C21H18BrN3O3S/c1-3-28-20(27)17-12(2)24-21-25(18(17)13-6-8-14(22)9-7-13)19(26)16(29-21)11-15-5-4-10-23-15/h4-11,18,23H,3H2,1-2H3
InChIKeyGXGDNIOOSFGNKH-UHFFFAOYSA-N
MW472.36 g/mol
LogP2.89
Rot. Bonds4

About ethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4776707) has the molecular formula C21H18BrN3O3S and a molecular weight of 472.36 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID4776707
Molecular FormulaC21H18BrN3O3S
Molecular Weight472.36 g/mol
Exact Mass471.03
IUPAC Nameethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc[nH]3)c(=O)n2C1c1ccc(Br)cc1
InChIInChI=1S/C21H18BrN3O3S/c1-3-28-20(27)17-12(2)24-21-25(18(17)13-6-8-14(22)9-7-13)19(26)16(29-21)11-15-5-4-10-23-15/h4-11,18,23H,3H2,1-2H3
InChIKeyGXGDNIOOSFGNKH-UHFFFAOYSA-N
XLogP2.89
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 39708515
ethyl (2E)-5-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23428530
ethyl (2E,5R)-2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 26012759
ethyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40624042
ethyl (2Z)-5-(4-bromophenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6265236
ethyl (2Z)-5-(4-bromophenyl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6268597
ethyl (2E)-5-(4-bromophenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 50874296
ethyl (2Z,5S)-5-(4-bromophenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27276726
ethyl 5-(4-bromophenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5261681
ethyl (2E,5S)-5-(4-bromophenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27307863
ethyl (2E,5S)-5-(4-bromophenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2140315
ethyl (2Z,5S)-5-(4-bromophenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 93026991

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4776707) is ethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc[nH]3)c(=O)n2C1c1ccc(Br)cc1.
What is the InChIKey of ethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GXGDNIOOSFGNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3S/c1-3-28-20(27)17-12(2)24-21-25(18(17)13-6-8-14(22)9-7-13)19(26)16(29-21)11-15-5-4-10-23-15/h4-11,18,23H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 472.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4776707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).