2-fluoro-4-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]benzoic acid

C20H16FN3O2S — CID 127038463

IUPAC2-fluoro-4-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]benzoic acid
SMILESCCCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)[nH]nc12
InChIInChI=1S/C20H16FN3O2S/c1-2-4-11-5-3-6-14-17(11)23-24-18(14)16-10-22-19(27-16)12-7-8-13(20(25)26)15(21)9-12/h3,5-10H,2,4H2,1H3,(H,23,24)(H,25,26)
InChIKeyPXRYYFCIQFITSS-UHFFFAOYSA-N
MW381.43 g/mol
LogP5.14
Rot. Bonds5

About 2-fluoro-4-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]benzoic acid

2-fluoro-4-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 127038463) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-fluoro-4-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID127038463
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name2-fluoro-4-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]benzoic acid
SMILESCCCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)[nH]nc12
InChIInChI=1S/C20H16FN3O2S/c1-2-4-11-5-3-6-14-17(11)23-24-18(14)16-10-22-19(27-16)12-7-8-13(20(25)26)15(21)9-12/h3,5-10H,2,4H2,1H3,(H,23,24)(H,25,26)
InChIKeyPXRYYFCIQFITSS-UHFFFAOYSA-N
XLogP5.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]benzoic acid (CID 127038463) is 2-fluoro-4-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]benzoic acid is CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)[nH]nc12.
What is the InChIKey of 2-fluoro-4-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is PXRYYFCIQFITSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-2-4-11-5-3-6-14-17(11)23-24-18(14)16-10-22-19(27-16)12-7-8-13(20(25)26)15(21)9-12/h3,5-10H,2,4H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-fluoro-4-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]benzoic acid?
2-fluoro-4-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 381.43 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 127038463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).