2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium

C21H26N3O4S+ — CID 7448059

IUPAC2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
SMILESCOc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1
InChIInChI=1S/C21H25N3O4S/c1-12-20(29-13(2)22-12)18(25)16-17(14-7-6-8-15(11-14)28-5)24(10-9-23(3)4)21(27)19(16)26/h6-8,11,17,26H,9-10H2,1-5H3/p+1/t17-/m0/s1
InChIKeyDZJQIZPQPAYGRB-KRWDZBQOSA-O
MW416.52 g/mol
LogP1.49
Rot. Bonds7

About 2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium

2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium (PubChem CID 7448059) has the molecular formula C21H26N3O4S+ and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
PubChem CID7448059
Molecular FormulaC21H26N3O4S+
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
SMILESCOc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1
InChIInChI=1S/C21H25N3O4S/c1-12-20(29-13(2)22-12)18(25)16-17(14-7-6-8-15(11-14)28-5)24(10-9-23(3)4)21(27)19(16)26/h6-8,11,17,26H,9-10H2,1-5H3/p+1/t17-/m0/s1
InChIKeyDZJQIZPQPAYGRB-KRWDZBQOSA-O
XLogP1.49
TPSA84.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7182748
3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7182911
[3-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108611280
2-[(2S)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7368264
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one
CID 108665029
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one
CID 108578091
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-5-one
CID 75795506
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108596002
1-cyclopentyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108614080
1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108577743
4-hydroxy-2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108689675
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 108637644

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium (CID 7448059) is 2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium is COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1.
What is the InChIKey of 2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The InChIKey is DZJQIZPQPAYGRB-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H25N3O4S/c1-12-20(29-13(2)22-12)18(25)16-17(14-7-6-8-15(11-14)28-5)24(10-9-23(3)4)21(27)19(16)26/h6-8,11,17,26H,9-10H2,1-5H3/p+1/t17-/m0/s1.
What are the key properties of 2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium has a molecular weight of 416.52 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7448059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).