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

C9H9N3OS — CID 107648958

IUPAC2,5-dimethyl-1-(1,3,4-thiadiazol-2-yl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1nncs1
InChIInChI=1S/C9H9N3OS/c1-6-3-8(4-13)7(2)12(6)9-11-10-5-14-9/h3-5H,1-2H3
InChIKeyMYXCCTWCEGRDHP-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.76
Rot. Bonds2

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

2,5-dimethyl-1-(1,3,4-thiadiazol-2-yl)pyrrole-3-carbaldehyde (PubChem CID 107648958) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 2,5-dimethyl-1-(1,3,4-thiadiazol-2-yl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-(1,3,4-thiadiazol-2-yl)pyrrole-3-carbaldehyde
PubChem CID107648958
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name2,5-dimethyl-1-(1,3,4-thiadiazol-2-yl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1nncs1
InChIInChI=1S/C9H9N3OS/c1-6-3-8(4-13)7(2)12(6)9-11-10-5-14-9/h3-5H,1-2H3
InChIKeyMYXCCTWCEGRDHP-UHFFFAOYSA-N
XLogP1.76
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-1-(5-methyl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde
CID 24690941
2,5-dimethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde
CID 54958770
2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde
CID 28992113
1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 1121681
1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 79730056
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 880088
1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 28974630
2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbaldehyde;methanamine
CID 145362966
1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 882440
1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 2785417
1-(2-bromo-6-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 107600600
1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 974661

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(1,3,4-thiadiazol-2-yl)pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-(1,3,4-thiadiazol-2-yl)pyrrole-3-carbaldehyde (CID 107648958) is 2,5-dimethyl-1-(1,3,4-thiadiazol-2-yl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-(1,3,4-thiadiazol-2-yl)pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-(1,3,4-thiadiazol-2-yl)pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1nncs1.
What is the InChIKey of 2,5-dimethyl-1-(1,3,4-thiadiazol-2-yl)pyrrole-3-carbaldehyde?
The InChIKey is MYXCCTWCEGRDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-6-3-8(4-13)7(2)12(6)9-11-10-5-14-9/h3-5H,1-2H3.
What are the key properties of 2,5-dimethyl-1-(1,3,4-thiadiazol-2-yl)pyrrole-3-carbaldehyde?
2,5-dimethyl-1-(1,3,4-thiadiazol-2-yl)pyrrole-3-carbaldehyde has a molecular weight of 207.26 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(1,3,4-thiadiazol-2-yl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 107648958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).