2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide

C26H25N3O5S — CID 4735694

IUPAC2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)C2c2ccc(OCC(N)=O)cc2)s1
InChIInChI=1S/C26H25N3O5S/c1-15-25(35-16(2)28-15)23(31)21-22(18-8-10-19(11-9-18)34-14-20(27)30)29(26(33)24(21)32)13-12-17-6-4-3-5-7-17/h3-11,22,32H,12-14H2,1-2H3,(H2,27,30)
InChIKeyAWJHHOGIHODARV-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.45
Rot. Bonds9

About 2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide

2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide (PubChem CID 4735694) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide
PubChem CID4735694
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)C2c2ccc(OCC(N)=O)cc2)s1
InChIInChI=1S/C26H25N3O5S/c1-15-25(35-16(2)28-15)23(31)21-22(18-8-10-19(11-9-18)34-14-20(27)30)29(26(33)24(21)32)13-12-17-6-4-3-5-7-17/h3-11,22,32H,12-14H2,1-2H3,(H2,27,30)
InChIKeyAWJHHOGIHODARV-UHFFFAOYSA-N
XLogP3.45
TPSA122.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenoxy]acetamide
CID 4735404
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-naphthalen-1-yl-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 4735685
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108636209
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 4735680
2-(2,4-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 4735679
2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 108694932
1-benzyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735711
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108693156
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-phenyl-2H-pyrrol-5-one
CID 108594968
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(2-piperidin-1-ylethyl)-2H-pyrrol-5-one
CID 75795590
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108612200
(2R)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7441644

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide?
The IUPAC name of 2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide (CID 4735694) is 2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)C2c2ccc(OCC(N)=O)cc2)s1.
What is the InChIKey of 2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide?
The InChIKey is AWJHHOGIHODARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-15-25(35-16(2)28-15)23(31)21-22(18-8-10-19(11-9-18)34-14-20(27)30)29(26(33)24(21)32)13-12-17-6-4-3-5-7-17/h3-11,22,32H,12-14H2,1-2H3,(H2,27,30).
What are the key properties of 2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide?
2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide has a molecular weight of 491.57 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]phenoxy]acetamide is sourced from PubChem (CID 4735694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).