3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

C22H21N3O4S2 — CID 4733703

IUPAC3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
SMILESCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nccs2)cc1
InChIInChI=1S/C22H21N3O4S2/c1-4-10-29-15-7-5-14(6-8-15)17-16(18(26)20-12(2)24-13(3)31-20)19(27)21(28)25(17)22-23-9-11-30-22/h5-9,11,17,27H,4,10H2,1-3H3
InChIKeyZAVBGLQHCINWAC-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.79
Rot. Bonds7

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 4733703) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
PubChem CID4733703
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
SMILESCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nccs2)cc1
InChIInChI=1S/C22H21N3O4S2/c1-4-10-29-15-7-5-14(6-8-15)17-16(18(26)20-12(2)24-13(3)31-20)19(27)21(28)25(17)22-23-9-11-30-22/h5-9,11,17,27H,4,10H2,1-3H3
InChIKeyZAVBGLQHCINWAC-UHFFFAOYSA-N
XLogP4.79
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-phenyl-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 4733681
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 4733720
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108636209
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
CID 4733793
2-(4-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734611
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 4733748
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
CID 4734700
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 4734536
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
CID 4734782
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-phenyl-2H-pyrrol-5-one
CID 108594968
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 4733800
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734632

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (CID 4733703) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is CCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nccs2)cc1.
What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is ZAVBGLQHCINWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-4-10-29-15-7-5-14(6-8-15)17-16(18(26)20-12(2)24-13(3)31-20)19(27)21(28)25(17)22-23-9-11-30-22/h5-9,11,17,27H,4,10H2,1-3H3.
What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 455.56 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 4733703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).