(2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C31H29BrN4O5S — CID 124602963

IUPAC(2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Br)c(N5CCOCC5)o4)c(=O)n32)cc1
InChIInChI=1S/C31H29BrN4O5S/c1-3-40-22-11-9-20(10-12-22)27-26(28(37)34-21-7-5-4-6-8-21)19(2)33-31-36(27)29(38)25(42-31)18-23-17-24(32)30(41-23)35-13-15-39-16-14-35/h4-12,17-18,27H,3,13-16H2,1-2H3,(H,34,37)/b25-18+/t27-/m0/s1
InChIKeyJIKLFFBRIBIACE-XKGHIZKOSA-N
MW649.57 g/mol
LogP4.46
Rot. Bonds7

About (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 124602963) has the molecular formula C31H29BrN4O5S and a molecular weight of 649.57 g/mol. Its IUPAC name is (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID124602963
Molecular FormulaC31H29BrN4O5S
Molecular Weight649.57 g/mol
Exact Mass648.10
IUPAC Name(2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Br)c(N5CCOCC5)o4)c(=O)n32)cc1
InChIInChI=1S/C31H29BrN4O5S/c1-3-40-22-11-9-20(10-12-22)27-26(28(37)34-21-7-5-4-6-8-21)19(2)33-31-36(27)29(38)25(42-31)18-23-17-24(32)30(41-23)35-13-15-39-16-14-35/h4-12,17-18,27H,3,13-16H2,1-2H3,(H,34,37)/b25-18+/t27-/m0/s1
InChIKeyJIKLFFBRIBIACE-XKGHIZKOSA-N
XLogP4.46
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl (2E)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21171151
propan-2-yl (2E,5R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038065
ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98077831
(2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126100210
(5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1018390
propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042104
(2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126082730
(2E,5R)-5-(4-chlorophenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126163936
(2E,5R)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126093942
propan-2-yl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126075666
ethyl 4-[5-[(E)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
CID 98626027
(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

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 124602963) is (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-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-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Br)c(N5CCOCC5)o4)c(=O)n32)cc1.
What is the InChIKey of (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is JIKLFFBRIBIACE-XKGHIZKOSA-N. The full InChI is InChI=1S/C31H29BrN4O5S/c1-3-40-22-11-9-20(10-12-22)27-26(28(37)34-21-7-5-4-6-8-21)19(2)33-31-36(27)29(38)25(42-31)18-23-17-24(32)30(41-23)35-13-15-39-16-14-35/h4-12,17-18,27H,3,13-16H2,1-2H3,(H,34,37)/b25-18+/t27-/m0/s1.
What are the key properties of (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 649.57 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 124602963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).