1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one

C23H27N3O4S — CID 3307434

IUPAC1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
SMILESC=CCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C23H27N3O4S/c1-6-13-30-17-9-7-16(8-10-17)19-18(20(27)22-14(2)24-15(3)31-22)21(28)23(29)26(19)12-11-25(4)5/h6-10,19,28H,1,11-13H2,2-5H3
InChIKeyRWBFCMUMTYAOSJ-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.46
Rot. Bonds9

About 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one

1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3307434) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
PubChem CID3307434
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
SMILESC=CCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C23H27N3O4S/c1-6-13-30-17-9-7-16(8-10-17)19-18(20(27)22-14(2)24-15(3)31-22)21(28)23(29)26(19)12-11-25(4)5/h6-10,19,28H,1,11-13H2,2-5H3
InChIKeyRWBFCMUMTYAOSJ-UHFFFAOYSA-N
XLogP3.46
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (CID 3307434) is 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is RWBFCMUMTYAOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-6-13-30-17-9-7-16(8-10-17)19-18(20(27)22-14(2)24-15(3)31-22)21(28)23(29)26(19)12-11-25(4)5/h6-10,19,28H,1,11-13H2,2-5H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 441.55 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3307434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).