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

C18H18N2O2S — CID 8962456

IUPAC1-[5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCOc1ccc(-c2nc(-c3[nH]c(C)c(C(C)=O)c3C)cs2)cc1
InChIInChI=1S/C18H18N2O2S/c1-10-16(12(3)21)11(2)19-17(10)15-9-23-18(20-15)13-5-7-14(22-4)8-6-13/h5-9,19H,1-4H3
InChIKeyJXQGMVTUFDHRFW-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.63
Rot. Bonds4

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

1-[5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 8962456) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID8962456
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name1-[5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCOc1ccc(-c2nc(-c3[nH]c(C)c(C(C)=O)c3C)cs2)cc1
InChIInChI=1S/C18H18N2O2S/c1-10-16(12(3)21)11(2)19-17(10)15-9-23-18(20-15)13-5-7-14(22-4)8-6-13/h5-9,19H,1-4H3
InChIKeyJXQGMVTUFDHRFW-UHFFFAOYSA-N
XLogP4.63
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 8962456) is 1-[5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is COc1ccc(-c2nc(-c3[nH]c(C)c(C(C)=O)c3C)cs2)cc1.
What is the InChIKey of 1-[5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is JXQGMVTUFDHRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-10-16(12(3)21)11(2)19-17(10)15-9-23-18(20-15)13-5-7-14(22-4)8-6-13/h5-9,19H,1-4H3.
What are the key properties of 1-[5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 326.42 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 8962456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).