2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C21H14FN3O2S — CID 46897380

IUPAC2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3Cc2ccc(F)cc2)sc1C(=O)O
InChIInChI=1S/C21H14FN3O2S/c1-12-19(21(26)27)28-20(24-12)14-4-7-18-17(8-14)15(9-23)11-25(18)10-13-2-5-16(22)6-3-13/h2-8,11H,10H2,1H3,(H,26,27)
InChIKeyKTHLNQZMTPFMGQ-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.83
Rot. Bonds4

About 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46897380) has the molecular formula C21H14FN3O2S and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46897380
Molecular FormulaC21H14FN3O2S
Molecular Weight391.43 g/mol
Exact Mass391.08
IUPAC Name2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3Cc2ccc(F)cc2)sc1C(=O)O
InChIInChI=1S/C21H14FN3O2S/c1-12-19(21(26)27)28-20(24-12)14-4-7-18-17(8-14)15(9-23)11-25(18)10-13-2-5-16(22)6-3-13/h2-8,11H,10H2,1H3,(H,26,27)
InChIKeyKTHLNQZMTPFMGQ-UHFFFAOYSA-N
XLogP4.83
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

3-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}propanoic acid
CID 9886690
2-(3-Cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46853752
2-[3-Chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896506
2-[3-Cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896604
2-[3-Cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896703
2-(1-Benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896707
2-[3-Cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896907
2-[3-Cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896909
4-Methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid
CID 46897184
2-[3-Chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897185
2-(3-Chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897186
2-[3-Cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897282

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46897380) is 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(C#N)cn3Cc2ccc(F)cc2)sc1C(=O)O.
What is the InChIKey of 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KTHLNQZMTPFMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O2S/c1-12-19(21(26)27)28-20(24-12)14-4-7-18-17(8-14)15(9-23)11-25(18)10-13-2-5-16(22)6-3-13/h2-8,11H,10H2,1H3,(H,26,27).
What are the key properties of 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46897380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).