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

C27H31N3O4S2 — CID 4733748

IUPAC2-(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
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nccs3)C2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIInChI=1S/C27H31N3O4S2/c1-13-23(36-14(2)29-13)21(32)18-19(30(24(34)22(18)33)25-28-9-10-35-25)15-11-16(26(3,4)5)20(31)17(12-15)27(6,7)8/h9-12,19,31,33H,1-8H3
InChIKeyZFBVDXPTQOMVHK-UHFFFAOYSA-N
MW525.70 g/mol
LogP6.30
Rot. Bonds4

About 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

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 (PubChem CID 4733748) has the molecular formula C27H31N3O4S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID4733748
Molecular FormulaC27H31N3O4S2
Molecular Weight525.70 g/mol
Exact Mass525.18
IUPAC Name2-(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
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nccs3)C2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIInChI=1S/C27H31N3O4S2/c1-13-23(36-14(2)29-13)21(32)18-19(30(24(34)22(18)33)25-28-9-10-35-25)15-11-16(26(3,4)5)20(31)17(12-15)27(6,7)8/h9-12,19,31,33H,1-8H3
InChIKeyZFBVDXPTQOMVHK-UHFFFAOYSA-N
XLogP6.30
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 56.30
H-Bond Donors ≤ 52
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
methyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733500
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734902
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734655
prop-2-enyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733665
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-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 4733703
2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 4733752
1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108723594
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4733794
1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 108719888
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nccs3)C2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1.
What is the InChIKey of 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?
The InChIKey is ZFBVDXPTQOMVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S2/c1-13-23(36-14(2)29-13)21(32)18-19(30(24(34)22(18)33)25-28-9-10-35-25)15-11-16(26(3,4)5)20(31)17(12-15)27(6,7)8/h9-12,19,31,33H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 525.70 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4733748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).