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

C24H22N2OS — CID 149292055

IUPAC1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-phenyl-1,3-thiazol-2-yl)ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)Cc3nc(-c4ccccc4)cs3)c2C)cc1
InChIInChI=1S/C24H22N2OS/c1-16-9-11-20(12-10-16)26-17(2)13-21(18(26)3)23(27)14-24-25-22(15-28-24)19-7-5-4-6-8-19/h4-13,15H,14H2,1-3H3
InChIKeyXVAXIRSNMQGDQF-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.95
Rot. Bonds5

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

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-phenyl-1,3-thiazol-2-yl)ethanone (PubChem CID 149292055) has the molecular formula C24H22N2OS and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-phenyl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-phenyl-1,3-thiazol-2-yl)ethanone
PubChem CID149292055
Molecular FormulaC24H22N2OS
Molecular Weight386.52 g/mol
Exact Mass386.15
IUPAC Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-phenyl-1,3-thiazol-2-yl)ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)Cc3nc(-c4ccccc4)cs3)c2C)cc1
InChIInChI=1S/C24H22N2OS/c1-16-9-11-20(12-10-16)26-17(2)13-21(18(26)3)23(27)14-24-25-22(15-28-24)19-7-5-4-6-8-19/h4-13,15H,14H2,1-3H3
InChIKeyXVAXIRSNMQGDQF-UHFFFAOYSA-N
XLogP5.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanone
CID 102802826
(2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione
CID 2077813
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazole
CID 16566864
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3929310
2,5-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78899764
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one
CID 79819644
2-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-5-ylethanone
CID 102923178
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
CID 110656356
1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide
CID 56586091
N-[(E)-1-(2-hydroxy-5-methylphenyl)propylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 135767867
4-(2,5-dimethylphenyl)-4-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butanamide
CID 55842691

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-phenyl-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-phenyl-1,3-thiazol-2-yl)ethanone (CID 149292055) is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-phenyl-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-phenyl-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-phenyl-1,3-thiazol-2-yl)ethanone is Cc1ccc(-n2c(C)cc(C(=O)Cc3nc(-c4ccccc4)cs3)c2C)cc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-phenyl-1,3-thiazol-2-yl)ethanone?
The InChIKey is XVAXIRSNMQGDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2OS/c1-16-9-11-20(12-10-16)26-17(2)13-21(18(26)3)23(27)14-24-25-22(15-28-24)19-7-5-4-6-8-19/h4-13,15H,14H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-phenyl-1,3-thiazol-2-yl)ethanone?
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-phenyl-1,3-thiazol-2-yl)ethanone has a molecular weight of 386.52 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-phenyl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 149292055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).