1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid

C30H33FN2O2S — CID 67169147

IUPAC1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2)CCc2nc(CCC4(c5ccc(F)cc5)CCCCC4)sc2-3)C1
InChIInChI=1S/C30H33FN2O2S/c31-24-8-6-23(7-9-24)30(13-2-1-3-14-30)15-12-27-32-26-11-5-21-16-20(4-10-25(21)28(26)36-27)17-33-18-22(19-33)29(34)35/h4,6-10,16,22H,1-3,5,11-15,17-19H2,(H,34,35)
InChIKeyIVGCWOTYGOJYMT-UHFFFAOYSA-N
MW504.67 g/mol
LogP6.40
Rot. Bonds7

About 1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid

1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67169147) has the molecular formula C30H33FN2O2S and a molecular weight of 504.67 g/mol. Its IUPAC name is 1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID67169147
Molecular FormulaC30H33FN2O2S
Molecular Weight504.67 g/mol
Exact Mass504.22
IUPAC Name1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2)CCc2nc(CCC4(c5ccc(F)cc5)CCCCC4)sc2-3)C1
InChIInChI=1S/C30H33FN2O2S/c31-24-8-6-23(7-9-24)30(13-2-1-3-14-30)15-12-27-32-26-11-5-21-16-20(4-10-25(21)28(26)36-27)17-33-18-22(19-33)29(34)35/h4,6-10,16,22H,1-3,5,11-15,17-19H2,(H,34,35)
InChIKeyIVGCWOTYGOJYMT-UHFFFAOYSA-N
XLogP6.40
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-Fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 67111565
7-(Azetidin-1-ylmethyl)-2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazole
CID 68182767
1-[[2-[4-(4-Chlorophenyl)cyclohexyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67169570
1-[(2-Pentyl-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)methyl]azetidine-3-carboxylic acid
CID 67171835

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 67169147) is 1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc3c(c2)CCc2nc(CCC4(c5ccc(F)cc5)CCCCC4)sc2-3)C1.
What is the InChIKey of 1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is IVGCWOTYGOJYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O2S/c31-24-8-6-23(7-9-24)30(13-2-1-3-14-30)15-12-27-32-26-11-5-21-16-20(4-10-25(21)28(26)36-27)17-33-18-22(19-33)29(34)35/h4,6-10,16,22H,1-3,5,11-15,17-19H2,(H,34,35).
What are the key properties of 1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 504.67 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67169147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).