(2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C25H18BrN3O3S — CID 98166457

IUPAC(2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Br)cc2)n2c(s/c(=C/c3ccoc3)c2=O)=N1
InChIInChI=1S/C25H18BrN3O3S/c1-15-21(23(30)28-19-5-3-2-4-6-19)22(17-7-9-18(26)10-8-17)29-24(31)20(33-25(29)27-15)13-16-11-12-32-14-16/h2-14,22H,1H3,(H,28,30)/b20-13+/t22-/m1/s1
InChIKeyGVEBEFCOPHWUGY-WVWKGNOCSA-N
MW520.41 g/mol
LogP4.23
Rot. Bonds4

About (2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 98166457) has the molecular formula C25H18BrN3O3S and a molecular weight of 520.41 g/mol. Its IUPAC name is (2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID98166457
Molecular FormulaC25H18BrN3O3S
Molecular Weight520.41 g/mol
Exact Mass519.03
IUPAC Name(2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Br)cc2)n2c(s/c(=C/c3ccoc3)c2=O)=N1
InChIInChI=1S/C25H18BrN3O3S/c1-15-21(23(30)28-19-5-3-2-4-6-19)22(17-7-9-18(26)10-8-17)29-24(31)20(33-25(29)27-15)13-16-11-12-32-14-16/h2-14,22H,1H3,(H,28,30)/b20-13+/t22-/m1/s1
InChIKeyGVEBEFCOPHWUGY-WVWKGNOCSA-N
XLogP4.23
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3303221
5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4773192
(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21208759
(5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 999144
(2E,5S)-5-(4-bromophenyl)-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98166454
2-(furan-3-ylmethylidene)-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4773604
(2Z,5R)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5455766
(5S)-5-(1,5-dimethylpyrazol-4-yl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 999057
(2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21208783
5-(4-bromophenyl)-N,N-diethyl-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4773288
(2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5345512
(2Z)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 6020034

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 98166457) is (2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Br)cc2)n2c(s/c(=C/c3ccoc3)c2=O)=N1.
What is the InChIKey of (2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is GVEBEFCOPHWUGY-WVWKGNOCSA-N. The full InChI is InChI=1S/C25H18BrN3O3S/c1-15-21(23(30)28-19-5-3-2-4-6-19)22(17-7-9-18(26)10-8-17)29-24(31)20(33-25(29)27-15)13-16-11-12-32-14-16/h2-14,22H,1H3,(H,28,30)/b20-13+/t22-/m1/s1.
What are the key properties of (2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 520.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 98166457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).