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

C18H18N2OS — CID 8891147

IUPAC1-[2,4-dimethyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2csc(-c3ccc(C)cc3)n2)c1C
InChIInChI=1S/C18H18N2OS/c1-10-5-7-14(8-6-10)18-20-15(9-22-18)17-11(2)16(13(4)21)12(3)19-17/h5-9,19H,1-4H3
InChIKeyKLLYXCFZRKCQQF-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.93
Rot. Bonds3

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

1-[2,4-dimethyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone (PubChem CID 8891147) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[2,4-dimethyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2,4-dimethyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone
PubChem CID8891147
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name1-[2,4-dimethyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2csc(-c3ccc(C)cc3)n2)c1C
InChIInChI=1S/C18H18N2OS/c1-10-5-7-14(8-6-10)18-20-15(9-22-18)17-11(2)16(13(4)21)12(3)19-17/h5-9,19H,1-4H3
InChIKeyKLLYXCFZRKCQQF-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-(3-fluorophenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 8964900
3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid
CID 51115526
methyl 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8962447
2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 8962858
2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-benzylacetamide
CID 9232946
1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone
CID 9398584
1-[5-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 135705104
1-[5-[2-(3-methoxypropyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 47411265
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837950
4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 2523404
2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide
CID 9174239
N-[2-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenyl]ethyl]acetamide
CID 9343361

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2,4-dimethyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone (CID 8891147) is 1-[2,4-dimethyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2,4-dimethyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2,4-dimethyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(-c2csc(-c3ccc(C)cc3)n2)c1C.
What is the InChIKey of 1-[2,4-dimethyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is KLLYXCFZRKCQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-10-5-7-14(8-6-10)18-20-15(9-22-18)17-11(2)16(13(4)21)12(3)19-17/h5-9,19H,1-4H3.
What are the key properties of 1-[2,4-dimethyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone?
1-[2,4-dimethyl-5-[2-(4-methylphenyl)-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-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 8891147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).