1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

C27H28N2O6S — CID 3425189

IUPAC1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2cccc(OCCC(C)C)c2)nc1C
InChIInChI=1S/C27H28N2O6S/c1-14(2)11-12-34-19-8-6-7-18(13-19)22-21(23(31)20-10-9-15(3)35-20)24(32)26(33)29(22)27-28-16(4)25(36-27)17(5)30/h6-10,13-14,22,32H,11-12H2,1-5H3
InChIKeyDUTFVPMAARVLPT-UHFFFAOYSA-N
MW508.60 g/mol
LogP5.76
Rot. Bonds9

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3425189) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3425189
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2cccc(OCCC(C)C)c2)nc1C
InChIInChI=1S/C27H28N2O6S/c1-14(2)11-12-34-19-8-6-7-18(13-19)22-21(23(31)20-10-9-15(3)35-20)24(32)26(33)29(22)27-28-16(4)25(36-27)17(5)30/h6-10,13-14,22,32H,11-12H2,1-5H3
InChIKeyDUTFVPMAARVLPT-UHFFFAOYSA-N
XLogP5.76
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 3425189) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2cccc(OCCC(C)C)c2)nc1C.
What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is DUTFVPMAARVLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-14(2)11-12-34-19-8-6-7-18(13-19)22-21(23(31)20-10-9-15(3)35-20)24(32)26(33)29(22)27-28-16(4)25(36-27)17(5)30/h6-10,13-14,22,32H,11-12H2,1-5H3.
What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 508.60 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3425189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).