2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1,3-benzothiazole

C18H17N5O2S — CID 14650373

IUPAC2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1,3-benzothiazole
SMILESc1ccc2sc(COc3ccc(OCCCc4nn[nH]n4)cc3)nc2c1
InChIInChI=1S/C18H17N5O2S/c1-2-5-16-15(4-1)19-18(26-16)12-25-14-9-7-13(8-10-14)24-11-3-6-17-20-22-23-21-17/h1-2,4-5,7-10H,3,6,11-12H2,(H,20,21,22,23)
InChIKeyWDPPBFVYYDSIJZ-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.40
Rot. Bonds8

About 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1,3-benzothiazole

2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1,3-benzothiazole (PubChem CID 14650373) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1,3-benzothiazole
PubChem CID14650373
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1,3-benzothiazole
SMILESc1ccc2sc(COc3ccc(OCCCc4nn[nH]n4)cc3)nc2c1
InChIInChI=1S/C18H17N5O2S/c1-2-5-16-15(4-1)19-18(26-16)12-25-14-9-7-13(8-10-14)24-11-3-6-17-20-22-23-21-17/h1-2,4-5,7-10H,3,6,11-12H2,(H,20,21,22,23)
InChIKeyWDPPBFVYYDSIJZ-UHFFFAOYSA-N
XLogP3.40
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1,3-benzothiazole (CID 14650373) is 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1,3-benzothiazole is c1ccc2sc(COc3ccc(OCCCc4nn[nH]n4)cc3)nc2c1.
What is the InChIKey of 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1,3-benzothiazole?
The InChIKey is WDPPBFVYYDSIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-2-5-16-15(4-1)19-18(26-16)12-25-14-9-7-13(8-10-14)24-11-3-6-17-20-22-23-21-17/h1-2,4-5,7-10H,3,6,11-12H2,(H,20,21,22,23).
What are the key properties of 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1,3-benzothiazole?
2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1,3-benzothiazole has a molecular weight of 367.43 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1,3-benzothiazole is sourced from PubChem (CID 14650373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).