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

C31H24FN5O3S2 — CID 126146793

IUPAC(2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c2=O)=N1
InChIInChI=1S/C31H24FN5O3S2/c1-17-15-18(2)34-30(33-17)42-25-14-13-23(40-25)16-24-29(39)37-27(20-9-11-21(32)12-10-20)26(19(3)35-31(37)41-24)28(38)36-22-7-5-4-6-8-22/h4-16,27H,1-3H3,(H,36,38)/b24-16+/t27-/m0/s1
InChIKeyIIBUPBJVQNFYIS-WWFXOLRUSA-N
MW597.70 g/mol
LogP5.16
Rot. Bonds6

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

(2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126146793) has the molecular formula C31H24FN5O3S2 and a molecular weight of 597.70 g/mol. Its IUPAC name is (2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126146793
Molecular FormulaC31H24FN5O3S2
Molecular Weight597.70 g/mol
Exact Mass597.13
IUPAC Name(2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c2=O)=N1
InChIInChI=1S/C31H24FN5O3S2/c1-17-15-18(2)34-30(33-17)42-25-14-13-23(40-25)16-24-29(39)37-27(20-9-11-21(32)12-10-20)26(19(3)35-31(37)41-24)28(38)36-22-7-5-4-6-8-22/h4-16,27H,1-3H3,(H,36,38)/b24-16+/t27-/m0/s1
InChIKeyIIBUPBJVQNFYIS-WWFXOLRUSA-N
XLogP5.16
TPSA102.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126155824
(2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126275967
(2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 137085996
(2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21208733
propan-2-yl (2Z,5R)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126148059
(2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5345512
(2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1223996
ethyl (2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126155996
(2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126000453
(5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 129444103
3-[5-[(E)-[(5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126099532
ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126156122

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126146793) is (2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-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(F)cc2)n2c(s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c2=O)=N1.
What is the InChIKey of (2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is IIBUPBJVQNFYIS-WWFXOLRUSA-N. The full InChI is InChI=1S/C31H24FN5O3S2/c1-17-15-18(2)34-30(33-17)42-25-14-13-23(40-25)16-24-29(39)37-27(20-9-11-21(32)12-10-20)26(19(3)35-31(37)41-24)28(38)36-22-7-5-4-6-8-22/h4-16,27H,1-3H3,(H,36,38)/b24-16+/t27-/m0/s1.
What are the key properties of (2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 597.70 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126146793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).