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

C21H26N2O2S — CID 67171835

IUPAC1-[(2-pentyl-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)methyl]azetidine-3-carboxylic acid
SMILESCCCCCc1nc2c(s1)-c1ccc(CN3CC(C(=O)O)C3)cc1CC2
InChIInChI=1S/C21H26N2O2S/c1-2-3-4-5-19-22-18-9-7-15-10-14(6-8-17(15)20(18)26-19)11-23-12-16(13-23)21(24)25/h6,8,10,16H,2-5,7,9,11-13H2,1H3,(H,24,25)
InChIKeyNFIREKBRJOMKHW-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.16
Rot. Bonds7

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

1-[(2-pentyl-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)methyl]azetidine-3-carboxylic acid (PubChem CID 67171835) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-[(2-pentyl-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-pentyl-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)methyl]azetidine-3-carboxylic acid
PubChem CID67171835
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name1-[(2-pentyl-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)methyl]azetidine-3-carboxylic acid
SMILESCCCCCc1nc2c(s1)-c1ccc(CN3CC(C(=O)O)C3)cc1CC2
InChIInChI=1S/C21H26N2O2S/c1-2-3-4-5-19-22-18-9-7-15-10-14(6-8-17(15)20(18)26-19)11-23-12-16(13-23)21(24)25/h6,8,10,16H,2-5,7,9,11-13H2,1H3,(H,24,25)
InChIKeyNFIREKBRJOMKHW-UHFFFAOYSA-N
XLogP4.16
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-pentyl-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2-pentyl-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)methyl]azetidine-3-carboxylic acid (CID 67171835) is 1-[(2-pentyl-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-pentyl-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-pentyl-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)methyl]azetidine-3-carboxylic acid is CCCCCc1nc2c(s1)-c1ccc(CN3CC(C(=O)O)C3)cc1CC2.
What is the InChIKey of 1-[(2-pentyl-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)methyl]azetidine-3-carboxylic acid?
The InChIKey is NFIREKBRJOMKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-2-3-4-5-19-22-18-9-7-15-10-14(6-8-17(15)20(18)26-19)11-23-12-16(13-23)21(24)25/h6,8,10,16H,2-5,7,9,11-13H2,1H3,(H,24,25).
What are the key properties of 1-[(2-pentyl-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)methyl]azetidine-3-carboxylic acid?
1-[(2-pentyl-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)methyl]azetidine-3-carboxylic acid has a molecular weight of 370.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-pentyl-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67171835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).