2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C22H20FN3O2S — CID 42777943

IUPAC2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2F)n1
InChIInChI=1S/C22H20FN3O2S/c23-18-7-3-1-5-16(18)12-26(13-21-25-20(14-29-21)22(27)28)10-9-15-11-24-19-8-4-2-6-17(15)19/h1-8,11,14,24H,9-10,12-13H2,(H,27,28)
InChIKeyDMSZCGSFQYDTTD-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.71
Rot. Bonds8

About 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 42777943) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID42777943
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2F)n1
InChIInChI=1S/C22H20FN3O2S/c23-18-7-3-1-5-16(18)12-26(13-21-25-20(14-29-21)22(27)28)10-9-15-11-24-19-8-4-2-6-17(15)19/h1-8,11,14,24H,9-10,12-13H2,(H,27,28)
InChIKeyDMSZCGSFQYDTTD-UHFFFAOYSA-N
XLogP4.71
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

Lidorestat
CID 157839
2-{6-fluoro-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9800756
2-{3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9819307
2-{3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9819308
2-{5-fluoro-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9843574
2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}propanoic acid
CID 9865185
5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1,3-thiazole-2-carboxylic acid
CID 141523587
2-{3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 11279241
2-{3-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 11290748
2-{3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]-1H-indol-1-yl}acetic acid
CID 11349802
2-(1H-indol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095485
2-(3-Phenylindol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179932

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 42777943) is 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2F)n1.
What is the InChIKey of 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DMSZCGSFQYDTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c23-18-7-3-1-5-16(18)12-26(13-21-25-20(14-29-21)22(27)28)10-9-15-11-24-19-8-4-2-6-17(15)19/h1-8,11,14,24H,9-10,12-13H2,(H,27,28).
What are the key properties of 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 42777943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).