(2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C27H20FN3O2S — CID 5345512

IUPAC(2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)n2c(s/c(=C/c3ccc(F)cc3)c2=O)=N1
InChIInChI=1S/C27H20FN3O2S/c1-17-23(25(32)30-21-10-6-3-7-11-21)24(19-8-4-2-5-9-19)31-26(33)22(34-27(31)29-17)16-18-12-14-20(28)15-13-18/h2-16,24H,1H3,(H,30,32)/b22-16+
InChIKeyWMTDJYSXCDFVBE-CJLVFECKSA-N
MW469.54 g/mol
LogP4.01
Rot. Bonds4

About (2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 5345512) has the molecular formula C27H20FN3O2S and a molecular weight of 469.54 g/mol. Its IUPAC name is (2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID5345512
Molecular FormulaC27H20FN3O2S
Molecular Weight469.54 g/mol
Exact Mass469.13
IUPAC Name(2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)n2c(s/c(=C/c3ccc(F)cc3)c2=O)=N1
InChIInChI=1S/C27H20FN3O2S/c1-17-23(25(32)30-21-10-6-3-7-11-21)24(19-8-4-2-5-9-19)31-26(33)22(34-27(31)29-17)16-18-12-14-20(28)15-13-18/h2-16,24H,1H3,(H,30,32)/b22-16+
InChIKeyWMTDJYSXCDFVBE-CJLVFECKSA-N
XLogP4.01
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3300289
(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,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126029304
(2E)-2-[(2,3-dichlorophenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21168868
2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3303221
(2E,5R)-7-methyl-3-oxo-N,5-diphenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 35793173
(2Z,5R)-7-methyl-3-oxo-N,5-diphenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 42100595
(2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124557469
(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,5S)-7-methyl-5-(4-methylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 35793192
(2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126174592
(2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21229297

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 5345512) is (2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)n2c(s/c(=C/c3ccc(F)cc3)c2=O)=N1.
What is the InChIKey of (2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is WMTDJYSXCDFVBE-CJLVFECKSA-N. The full InChI is InChI=1S/C27H20FN3O2S/c1-17-23(25(32)30-21-10-6-3-7-11-21)24(19-8-4-2-5-9-19)31-26(33)22(34-27(31)29-17)16-18-12-14-20(28)15-13-18/h2-16,24H,1H3,(H,30,32)/b22-16+.
What are the key properties of (2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 5345512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).