1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde

C15H11FN2O2S — CID 3776135

IUPAC1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde
SMILESCOc1ccc(-c2csc(-n3cccc3C=O)n2)cc1F
InChIInChI=1S/C15H11FN2O2S/c1-20-14-5-4-10(7-12(14)16)13-9-21-15(17-13)18-6-2-3-11(18)8-19/h2-9H,1H3
InChIKeyRBOFPJVZQAXIQA-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.56
Rot. Bonds4

About 1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde

1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde (PubChem CID 3776135) has the molecular formula C15H11FN2O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde
PubChem CID3776135
Molecular FormulaC15H11FN2O2S
Molecular Weight302.33 g/mol
Exact Mass302.05
IUPAC Name1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde
SMILESCOc1ccc(-c2csc(-n3cccc3C=O)n2)cc1F
InChIInChI=1S/C15H11FN2O2S/c1-20-14-5-4-10(7-12(14)16)13-9-21-15(17-13)18-6-2-3-11(18)8-19/h2-9H,1H3
InChIKeyRBOFPJVZQAXIQA-UHFFFAOYSA-N
XLogP3.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.56
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

1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde
CID 3325965
1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde
CID 3276093
4-(3-fluoro-4-methoxyphenyl)-2-propan-2-yl-1,3-thiazole
CID 59333191
4-(3-fluoro-4-methoxyphenyl)-2-pyridin-4-yl-1,3-thiazole
CID 31263109
2-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-thiophen-2-yl-1,3-thiazole
CID 46245962
4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide
CID 73253852
1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine
CID 55132526
4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde
CID 3454152
1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 4613320
(E)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 7583048
4-(3-fluoro-4-methoxyphenyl)-2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 42588568
2-[3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole
CID 5055987

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde (CID 3776135) is 1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde is COc1ccc(-c2csc(-n3cccc3C=O)n2)cc1F.
What is the InChIKey of 1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde?
The InChIKey is RBOFPJVZQAXIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2S/c1-20-14-5-4-10(7-12(14)16)13-9-21-15(17-13)18-6-2-3-11(18)8-19/h2-9H,1H3.
What are the key properties of 1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde?
1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde has a molecular weight of 302.33 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 3776135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).