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

C18H18N2OS — CID 9398584

IUPAC1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc(-c3ccccc3)sc2C)c1C
InChIInChI=1S/C18H18N2OS/c1-10-15(12(3)21)11(2)19-16(10)17-13(4)22-18(20-17)14-8-6-5-7-9-14/h5-9,19H,1-4H3
InChIKeyVLRCTGDKDLFXDV-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.93
Rot. Bonds3

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

1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone (PubChem CID 9398584) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone
PubChem CID9398584
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc(-c3ccccc3)sc2C)c1C
InChIInChI=1S/C18H18N2OS/c1-10-15(12(3)21)11(2)19-16(10)17-13(4)22-18(20-17)14-8-6-5-7-9-14/h5-9,19H,1-4H3
InChIKeyVLRCTGDKDLFXDV-UHFFFAOYSA-N
XLogP4.93
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 135705104
N-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide
CID 9423002
1-[2,4-dimethyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone
CID 8891147
3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid
CID 51115526
2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid
CID 139827312
1-[5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 8964900
1-[2-methyl-4-(methylamino)-5-phenyl-1H-pyrrol-3-yl]ethanone
CID 3028306
2-(4-chlorophenyl)-5-methyl-4-phenyl-1,3-thiazole
CID 3617286
2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide
CID 9232946
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone
CID 14616639
2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone
CID 9422213

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone (CID 9398584) is 1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(-c2nc(-c3ccccc3)sc2C)c1C.
What is the InChIKey of 1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is VLRCTGDKDLFXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-10-15(12(3)21)11(2)19-16(10)17-13(4)22-18(20-17)14-8-6-5-7-9-14/h5-9,19H,1-4H3.
What are the key properties of 1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone?
1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 310.42 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 9398584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).