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

C26H21N3O3S2 — CID 35793240

IUPAC(2E,5S)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1
InChIInChI=1S/C26H21N3O3S2/c1-16-22(24(30)28-18-7-4-3-5-8-18)23(20-9-6-14-33-20)29-25(31)21(34-26(29)27-16)15-17-10-12-19(32-2)13-11-17/h3-15,23H,1-2H3,(H,28,30)/b21-15+/t23-/m1/s1
InChIKeyMCAXUFPUGAEIJW-JDCXBEBJSA-N
MW487.61 g/mol
LogP3.94
Rot. Bonds5

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

(2E,5S)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 35793240) has the molecular formula C26H21N3O3S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is (2E,5S)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID35793240
Molecular FormulaC26H21N3O3S2
Molecular Weight487.61 g/mol
Exact Mass487.10
IUPAC Name(2E,5S)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1
InChIInChI=1S/C26H21N3O3S2/c1-16-22(24(30)28-18-7-4-3-5-8-18)23(20-9-6-14-33-20)29-25(31)21(34-26(29)27-16)15-17-10-12-19(32-2)13-11-17/h3-15,23H,1-2H3,(H,28,30)/b21-15+/t23-/m1/s1
InChIKeyMCAXUFPUGAEIJW-JDCXBEBJSA-N
XLogP3.94
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 6089689
(2Z,5R)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5455766
(2Z,5S)-5-(3-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124557148
methyl (5R)-2-benzylidene-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 981955
5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4572414
(2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21229284
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21208331
(2E,5R)-7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126063715
(2Z,5S)-2-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 9498347
2-[2-bromo-4-[[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 129444837
2-[2-bromo-4-[[(5S)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 129444838
(2E,5R)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1278372

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 35793240) is (2E,5S)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1.
What is the InChIKey of (2E,5S)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is MCAXUFPUGAEIJW-JDCXBEBJSA-N. The full InChI is InChI=1S/C26H21N3O3S2/c1-16-22(24(30)28-18-7-4-3-5-8-18)23(20-9-6-14-33-20)29-25(31)21(34-26(29)27-16)15-17-10-12-19(32-2)13-11-17/h3-15,23H,1-2H3,(H,28,30)/b21-15+/t23-/m1/s1.
What are the key properties of (2E,5S)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 35793240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).