5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid

C19H18F2N2O3S — CID 3326993

IUPAC5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid
SMILESCOCCCn1c(-c2csc(-c3ccc(F)cc3F)n2)cc(C(=O)O)c1C
InChIInChI=1S/C19H18F2N2O3S/c1-11-14(19(24)25)9-17(23(11)6-3-7-26-2)16-10-27-18(22-16)13-5-4-12(20)8-15(13)21/h4-5,8-10H,3,6-7H2,1-2H3,(H,24,25)
InChIKeyDLHPHKHOSANEHM-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.60
Rot. Bonds7

About 5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid

5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid (PubChem CID 3326993) has the molecular formula C19H18F2N2O3S and a molecular weight of 392.43 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid
PubChem CID3326993
Molecular FormulaC19H18F2N2O3S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid
SMILESCOCCCn1c(-c2csc(-c3ccc(F)cc3F)n2)cc(C(=O)O)c1C
InChIInChI=1S/C19H18F2N2O3S/c1-11-14(19(24)25)9-17(23(11)6-3-7-26-2)16-10-27-18(22-16)13-5-4-12(20)8-15(13)21/h4-5,8-10H,3,6-7H2,1-2H3,(H,24,25)
InChIKeyDLHPHKHOSANEHM-UHFFFAOYSA-N
XLogP4.60
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3871027
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid
CID 3853725
N-(2-methoxyethyl)-1-(3-methoxypropyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3476879
N-butan-2-yl-1-(3-methoxypropyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3487567
5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
CID 3434581
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3565861
N-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3680245
1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 134082304
2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate
CID 160576050
1-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 3643715
2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 60601831
N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3865134

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of 5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid (CID 3326993) is 5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid is COCCCn1c(-c2csc(-c3ccc(F)cc3F)n2)cc(C(=O)O)c1C.
What is the InChIKey of 5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid?
The InChIKey is DLHPHKHOSANEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3S/c1-11-14(19(24)25)9-17(23(11)6-3-7-26-2)16-10-27-18(22-16)13-5-4-12(20)8-15(13)21/h4-5,8-10H,3,6-7H2,1-2H3,(H,24,25).
What are the key properties of 5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid?
5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid has a molecular weight of 392.43 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 3326993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).