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

C18H18N2O2S — CID 135705104

IUPAC1-[5-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc(-c3ccc(O)cc3)sc2C)c1C
InChIInChI=1S/C18H18N2O2S/c1-9-15(11(3)21)10(2)19-16(9)17-12(4)23-18(20-17)13-5-7-14(22)8-6-13/h5-8,19,22H,1-4H3
InChIKeySHDDNPVMJNYTPO-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.64
Rot. Bonds3

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

1-[5-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 135705104) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[5-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID135705104
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name1-[5-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc(-c3ccc(O)cc3)sc2C)c1C
InChIInChI=1S/C18H18N2O2S/c1-9-15(11(3)21)10(2)19-16(9)17-12(4)23-18(20-17)13-5-7-14(22)8-6-13/h5-8,19,22H,1-4H3
InChIKeySHDDNPVMJNYTPO-UHFFFAOYSA-N
XLogP4.64
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 135705104) is 1-[5-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(-c2nc(-c3ccc(O)cc3)sc2C)c1C.
What is the InChIKey of 1-[5-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is SHDDNPVMJNYTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-9-15(11(3)21)10(2)19-16(9)17-12(4)23-18(20-17)13-5-7-14(22)8-6-13/h5-8,19,22H,1-4H3.
What are the key properties of 1-[5-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 326.42 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 135705104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).