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

C30H35N3O6S2 — CID 4733500

IUPACmethyl 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
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3sc(C)nc3C)C2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc1C
InChIInChI=1S/C30H35N3O6S2/c1-13-24(40-15(3)31-13)22(35)19-20(16-11-17(29(4,5)6)21(34)18(12-16)30(7,8)9)33(26(37)23(19)36)28-32-14(2)25(41-28)27(38)39-10/h11-12,20,34,36H,1-10H3
InChIKeyKISBNASGNIDOIL-UHFFFAOYSA-N
MW597.76 g/mol
LogP6.39
Rot. Bonds5

About 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

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 (PubChem CID 4733500) has the molecular formula C30H35N3O6S2 and a molecular weight of 597.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID4733500
Molecular FormulaC30H35N3O6S2
Molecular Weight597.76 g/mol
Exact Mass597.20
IUPAC Namemethyl 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
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3sc(C)nc3C)C2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc1C
InChIInChI=1S/C30H35N3O6S2/c1-13-24(40-15(3)31-13)22(35)19-20(16-11-17(29(4,5)6)21(34)18(12-16)30(7,8)9)33(26(37)23(19)36)28-32-14(2)25(41-28)27(38)39-10/h11-12,20,34,36H,1-10H3
InChIKeyKISBNASGNIDOIL-UHFFFAOYSA-N
XLogP6.39
TPSA129.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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
methyl 2-[2-(4-chlorophenyl)-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 4733434
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
methyl 2-[2-(3-butoxyphenyl)-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 4733471
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
methyl 2-[2-(2-chloro-6-fluorophenyl)-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 4733504
ethyl 2-[2-(3,4-dichlorophenyl)-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 4733523
ethyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733551
methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-(2-prop-2-enoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733507
methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733482

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3sc(C)nc3C)C2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc1C.
What is the InChIKey of 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?
The InChIKey is KISBNASGNIDOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6S2/c1-13-24(40-15(3)31-13)22(35)19-20(16-11-17(29(4,5)6)21(34)18(12-16)30(7,8)9)33(26(37)23(19)36)28-32-14(2)25(41-28)27(38)39-10/h11-12,20,34,36H,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 597.76 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4733500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).