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

C28H29ClN2O2S — CID 67169570

IUPAC1-[[2-[4-(4-chlorophenyl)cyclohexyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2)CCc2nc(C4CCC(c5ccc(Cl)cc5)CC4)sc2-3)C1
InChIInChI=1S/C28H29ClN2O2S/c29-23-9-6-19(7-10-23)18-2-4-20(5-3-18)27-30-25-12-8-21-13-17(1-11-24(21)26(25)34-27)14-31-15-22(16-31)28(32)33/h1,6-7,9-11,13,18,20,22H,2-5,8,12,14-16H2,(H,32,33)
InChIKeyVDWUHYAYGANTBV-UHFFFAOYSA-N
MW493.07 g/mol
LogP6.52
Rot. Bonds5

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

1-[[2-[4-(4-chlorophenyl)cyclohexyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67169570) has the molecular formula C28H29ClN2O2S and a molecular weight of 493.07 g/mol. Its IUPAC name is 1-[[2-[4-(4-chlorophenyl)cyclohexyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[4-(4-chlorophenyl)cyclohexyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID67169570
Molecular FormulaC28H29ClN2O2S
Molecular Weight493.07 g/mol
Exact Mass492.16
IUPAC Name1-[[2-[4-(4-chlorophenyl)cyclohexyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2)CCc2nc(C4CCC(c5ccc(Cl)cc5)CC4)sc2-3)C1
InChIInChI=1S/C28H29ClN2O2S/c29-23-9-6-19(7-10-23)18-2-4-20(5-3-18)27-30-25-12-8-21-13-17(1-11-24(21)26(25)34-27)14-31-15-22(16-31)28(32)33/h1,6-7,9-11,13,18,20,22H,2-5,8,12,14-16H2,(H,32,33)
InChIKeyVDWUHYAYGANTBV-UHFFFAOYSA-N
XLogP6.52
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.07
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(4-chlorophenyl)cyclohexyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[4-(4-chlorophenyl)cyclohexyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 67169570) is 1-[[2-[4-(4-chlorophenyl)cyclohexyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[4-(4-chlorophenyl)cyclohexyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[4-(4-chlorophenyl)cyclohexyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc3c(c2)CCc2nc(C4CCC(c5ccc(Cl)cc5)CC4)sc2-3)C1.
What is the InChIKey of 1-[[2-[4-(4-chlorophenyl)cyclohexyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is VDWUHYAYGANTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O2S/c29-23-9-6-19(7-10-23)18-2-4-20(5-3-18)27-30-25-12-8-21-13-17(1-11-24(21)26(25)34-27)14-31-15-22(16-31)28(32)33/h1,6-7,9-11,13,18,20,22H,2-5,8,12,14-16H2,(H,32,33).
What are the key properties of 1-[[2-[4-(4-chlorophenyl)cyclohexyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[2-[4-(4-chlorophenyl)cyclohexyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 493.07 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(4-chlorophenyl)cyclohexyl]-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67169570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).