1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

C18H18N2O2S2 — CID 2200198

IUPAC1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3cccs3)c(C)s2)c1C
InChIInChI=1S/C18H18N2O2S2/c1-9-15(11(3)21)16(12(4)22)10(2)20(9)18-19-17(13(5)24-18)14-7-6-8-23-14/h6-8H,1-5H3
InChIKeyFLXHRQYHCUMKFV-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.99
Rot. Bonds4

About 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone (PubChem CID 2200198) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
PubChem CID2200198
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3cccs3)c(C)s2)c1C
InChIInChI=1S/C18H18N2O2S2/c1-9-15(11(3)21)16(12(4)22)10(2)20(9)18-19-17(13(5)24-18)14-7-6-8-23-14/h6-8H,1-5H3
InChIKeyFLXHRQYHCUMKFV-UHFFFAOYSA-N
XLogP4.99
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone (CID 2200198) is 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone is CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3cccs3)c(C)s2)c1C.
What is the InChIKey of 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The InChIKey is FLXHRQYHCUMKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-9-15(11(3)21)16(12(4)22)10(2)20(9)18-19-17(13(5)24-18)14-7-6-8-23-14/h6-8H,1-5H3.
What are the key properties of 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone has a molecular weight of 358.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 2200198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).