4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid

C13H8F2N2O2S — CID 18405237

IUPAC4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
SMILESO=C(O)c1cc2scnc2n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H8F2N2O2S/c14-8-2-1-7(3-9(8)15)5-17-10(13(18)19)4-11-12(17)16-6-20-11/h1-4,6H,5H2,(H,18,19)
InChIKeyPRDPMAUSAXTVPW-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.12
Rot. Bonds3

About 4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid

4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid (PubChem CID 18405237) has the molecular formula C13H8F2N2O2S and a molecular weight of 294.28 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
PubChem CID18405237
Molecular FormulaC13H8F2N2O2S
Molecular Weight294.28 g/mol
Exact Mass294.03
IUPAC Name4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
SMILESO=C(O)c1cc2scnc2n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H8F2N2O2S/c14-8-2-1-7(3-9(8)15)5-17-10(13(18)19)4-11-12(17)16-6-20-11/h1-4,6H,5H2,(H,18,19)
InChIKeyPRDPMAUSAXTVPW-UHFFFAOYSA-N
XLogP3.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4H-Pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
CID 24815611
4-[(3,4-Dichlorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
CID 9905435
Ethyl 4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
CID 53894898
4-Fluoro-3-phenyl-1-(1,3-thiazol-4-yl)pyrrole-2-carboxylic acid
CID 71087993
1-[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]pyrrole-2-carboxylic acid
CID 71087994
3-(2-Fluorophenyl)-1-(1,3-thiazol-4-yl)pyrrole-2-carboxylic acid
CID 71087995
1-(1,3-Thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 122471432
6-(3-fluorophenyl)sulfanyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
CID 142758590
2-(2-fluorophenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
CID 156196462
ethyl 2-(2-fluorophenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
CID 156196491
4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;4-(trifluoromethyl)aniline
CID 160216431
3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
CID 162054585

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid (CID 18405237) is 4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid is O=C(O)c1cc2scnc2n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The InChIKey is PRDPMAUSAXTVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O2S/c14-8-2-1-7(3-9(8)15)5-17-10(13(18)19)4-11-12(17)16-6-20-11/h1-4,6H,5H2,(H,18,19).
What are the key properties of 4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid has a molecular weight of 294.28 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid is sourced from PubChem (CID 18405237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).