(2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C28H27N5O4S — CID 6210927

IUPAC(2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCn1cc(/C=c2/sc3n(c2=O)C(c2ccc(O)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(C)n1
InChIInChI=1S/C28H27N5O4S/c1-5-32-15-19(16(2)31-32)14-23-27(36)33-25(18-11-12-21(34)22(13-18)37-4)24(17(3)29-28(33)38-23)26(35)30-20-9-7-6-8-10-20/h6-15,25,34H,5H2,1-4H3,(H,30,35)/b23-14+
InChIKeyTZIXNOWXLXWKTG-OEAKJJBVSA-N
MW529.62 g/mol
LogP3.11
Rot. Bonds6

About (2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 6210927) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is (2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID6210927
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC Name(2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCn1cc(/C=c2/sc3n(c2=O)C(c2ccc(O)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(C)n1
InChIInChI=1S/C28H27N5O4S/c1-5-32-15-19(16(2)31-32)14-23-27(36)33-25(18-11-12-21(34)22(13-18)37-4)24(17(3)29-28(33)38-23)26(35)30-20-9-7-6-8-10-20/h6-15,25,34H,5H2,1-4H3,(H,30,35)/b23-14+
InChIKeyTZIXNOWXLXWKTG-OEAKJJBVSA-N
XLogP3.11
TPSA110.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2E,5R)-5-(4-chlorophenyl)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 997483
2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4773790
(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
2-(furan-3-ylmethylidene)-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4773604
methyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 995399
(2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 6274621
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
methyl (2E,5S)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 994596
5-(4-chlorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4084819
(2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1026734
(2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1026738
(2Z)-2-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 6042686

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 6210927) is (2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCn1cc(/C=c2/sc3n(c2=O)C(c2ccc(O)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(C)n1.
What is the InChIKey of (2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is TZIXNOWXLXWKTG-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-5-32-15-19(16(2)31-32)14-23-27(36)33-25(18-11-12-21(34)22(13-18)37-4)24(17(3)29-28(33)38-23)26(35)30-20-9-7-6-8-10-20/h6-15,25,34H,5H2,1-4H3,(H,30,35)/b23-14+.
What are the key properties of (2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 6210927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).