(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

C25H20BrN5O2S — CID 98166454

IUPAC(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
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Br)cc2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1
InChIInChI=1S/C25H20BrN5O2S/c1-15-21(23(32)29-19-6-4-3-5-7-19)22(17-8-10-18(26)11-9-17)31-24(33)20(34-25(31)28-15)12-16-13-27-30(2)14-16/h3-14,22H,1-2H3,(H,29,32)/b20-12+/t22-/m0/s1
InChIKeyFDTSLXFQJZHYNI-PZDOZLBDSA-N
MW534.44 g/mol
LogP3.37
Rot. Bonds4

About (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

(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 (PubChem CID 98166454) has the molecular formula C25H20BrN5O2S and a molecular weight of 534.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98166454
Molecular FormulaC25H20BrN5O2S
Molecular Weight534.44 g/mol
Exact Mass533.05
IUPAC Name(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
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Br)cc2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1
InChIInChI=1S/C25H20BrN5O2S/c1-15-21(23(32)29-19-6-4-3-5-7-19)22(17-8-10-18(26)11-9-17)31-24(33)20(34-25(31)28-15)12-16-13-27-30(2)14-16/h3-14,22H,1-2H3,(H,29,32)/b20-12+/t22-/m0/s1
InChIKeyFDTSLXFQJZHYNI-PZDOZLBDSA-N
XLogP3.37
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1226170
(2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 40737657
(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
(2E)-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17021158
(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
5-(4-chlorophenyl)-7-methyl-N-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4774539
(2E,5R)-5-(4-methoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 40737660
5-(4-methoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5071937
(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
(2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5345512
2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5106333
2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4773853

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Br)cc2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1.
What is the InChIKey of (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?
The InChIKey is FDTSLXFQJZHYNI-PZDOZLBDSA-N. The full InChI is InChI=1S/C25H20BrN5O2S/c1-15-21(23(32)29-19-6-4-3-5-7-19)22(17-8-10-18(26)11-9-17)31-24(33)20(34-25(31)28-15)12-16-13-27-30(2)14-16/h3-14,22H,1-2H3,(H,29,32)/b20-12+/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 534.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98166454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).