2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde

C13H16N2OS — CID 54958770

IUPAC2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1nc(C(C)C)cs1
InChIInChI=1S/C13H16N2OS/c1-8(2)12-7-17-13(14-12)15-9(3)5-11(6-16)10(15)4/h5-8H,1-4H3
InChIKeyJLTZHBVIUOQSTO-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.49
Rot. Bonds3

About 2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde

2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde (PubChem CID 54958770) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde
PubChem CID54958770
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1nc(C(C)C)cs1
InChIInChI=1S/C13H16N2OS/c1-8(2)12-7-17-13(14-12)15-9(3)5-11(6-16)10(15)4/h5-8H,1-4H3
InChIKeyJLTZHBVIUOQSTO-UHFFFAOYSA-N
XLogP3.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-Acetyl-2,5-dimethyl-1-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 2200198
1-[4-Acetyl-2,5-dimethyl-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 1277147
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 16261057
N-[4-[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 9535142
2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrole-3-carbaldehyde
CID 4962515
2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrol-3-yl]ethan-1-one
CID 2512969
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 7554748
1-[2,5-Dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone
CID 26293880
2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807875
N-(4-ethyl-1,3-thiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 175249283
1-[2-[2,5-Dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 45873863
1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 52660313

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde (CID 54958770) is 2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1nc(C(C)C)cs1.
What is the InChIKey of 2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde?
The InChIKey is JLTZHBVIUOQSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8(2)12-7-17-13(14-12)15-9(3)5-11(6-16)10(15)4/h5-8H,1-4H3.
What are the key properties of 2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde?
2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde has a molecular weight of 248.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 54958770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).