(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C30H28ClN3O3S2 — CID 126104164

IUPAC(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ccc(C)cc4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H28ClN3O3S2/c1-5-33(6-2)29(36)26-19(4)32-30-34(27(26)20-9-11-21(31)12-10-20)28(35)24(39-30)17-22-13-16-25(37-22)38-23-14-7-18(3)8-15-23/h7-17,27H,5-6H2,1-4H3/b24-17+/t27-/m1/s1
InChIKeyJMGQWBOSEOSKES-QEYQTOMISA-N
MW578.16 g/mol
LogP5.81
Rot. Bonds7

About (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126104164) has the molecular formula C30H28ClN3O3S2 and a molecular weight of 578.16 g/mol. Its IUPAC name is (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126104164
Molecular FormulaC30H28ClN3O3S2
Molecular Weight578.16 g/mol
Exact Mass577.13
IUPAC Name(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ccc(C)cc4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H28ClN3O3S2/c1-5-33(6-2)29(36)26-19(4)32-30-34(27(26)20-9-11-21(31)12-10-20)28(35)24(39-30)17-22-13-16-25(37-22)38-23-14-7-18(3)8-15-23/h7-17,27H,5-6H2,1-4H3/b24-17+/t27-/m1/s1
InChIKeyJMGQWBOSEOSKES-QEYQTOMISA-N
XLogP5.81
TPSA67.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.16
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(2Z,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126275935
(2E,5R)-5-(4-chlorophenyl)-2-[[5-(diethylamino)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105104
(2E,5S)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126112531
(2E,5R)-2-[[5-(azepan-1-yl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126100312
(2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126126188
(2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126092559
(2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126098844
ethyl (2E,5S)-7-methyl-5-(4-methylphenyl)-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126089768
propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443272
methyl 4-chloro-2-[5-[(Z)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
CID 126199939
phenyl (2E)-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6381284
ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2722035

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126104164) is (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ccc(C)cc4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is JMGQWBOSEOSKES-QEYQTOMISA-N. The full InChI is InChI=1S/C30H28ClN3O3S2/c1-5-33(6-2)29(36)26-19(4)32-30-34(27(26)20-9-11-21(31)12-10-20)28(35)24(39-30)17-22-13-16-25(37-22)38-23-14-7-18(3)8-15-23/h7-17,27H,5-6H2,1-4H3/b24-17+/t27-/m1/s1.
What are the key properties of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 578.16 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126104164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).