2-(4-ethoxyphenyl)-4-[(1-phenyltetrazol-5-yl)methylsulfanylmethyl]-1,3-thiazole

C20H19N5OS2 — CID 38629432

IUPAC2-(4-ethoxyphenyl)-4-[(1-phenyltetrazol-5-yl)methylsulfanylmethyl]-1,3-thiazole
SMILESCCOc1ccc(-c2nc(CSCc3nnnn3-c3ccccc3)cs2)cc1
InChIInChI=1S/C20H19N5OS2/c1-2-26-18-10-8-15(9-11-18)20-21-16(13-28-20)12-27-14-19-22-23-24-25(19)17-6-4-3-5-7-17/h3-11,13H,2,12,14H2,1H3
InChIKeyFHISMSIWWBTFFJ-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.62
Rot. Bonds8

About 2-(4-ethoxyphenyl)-4-[(1-phenyltetrazol-5-yl)methylsulfanylmethyl]-1,3-thiazole

2-(4-ethoxyphenyl)-4-[(1-phenyltetrazol-5-yl)methylsulfanylmethyl]-1,3-thiazole (PubChem CID 38629432) has the molecular formula C20H19N5OS2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-[(1-phenyltetrazol-5-yl)methylsulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-[(1-phenyltetrazol-5-yl)methylsulfanylmethyl]-1,3-thiazole
PubChem CID38629432
Molecular FormulaC20H19N5OS2
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC Name2-(4-ethoxyphenyl)-4-[(1-phenyltetrazol-5-yl)methylsulfanylmethyl]-1,3-thiazole
SMILESCCOc1ccc(-c2nc(CSCc3nnnn3-c3ccccc3)cs2)cc1
InChIInChI=1S/C20H19N5OS2/c1-2-26-18-10-8-15(9-11-18)20-21-16(13-28-20)12-27-14-19-22-23-24-25(19)17-6-4-3-5-7-17/h3-11,13H,2,12,14H2,1H3
InChIKeyFHISMSIWWBTFFJ-UHFFFAOYSA-N
XLogP4.62
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-[(1-phenyltetrazol-5-yl)methylsulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(4-ethoxyphenyl)-4-[(1-phenyltetrazol-5-yl)methylsulfanylmethyl]-1,3-thiazole (CID 38629432) is 2-(4-ethoxyphenyl)-4-[(1-phenyltetrazol-5-yl)methylsulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-[(1-phenyltetrazol-5-yl)methylsulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-[(1-phenyltetrazol-5-yl)methylsulfanylmethyl]-1,3-thiazole is CCOc1ccc(-c2nc(CSCc3nnnn3-c3ccccc3)cs2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-[(1-phenyltetrazol-5-yl)methylsulfanylmethyl]-1,3-thiazole?
The InChIKey is FHISMSIWWBTFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS2/c1-2-26-18-10-8-15(9-11-18)20-21-16(13-28-20)12-27-14-19-22-23-24-25(19)17-6-4-3-5-7-17/h3-11,13H,2,12,14H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-4-[(1-phenyltetrazol-5-yl)methylsulfanylmethyl]-1,3-thiazole?
2-(4-ethoxyphenyl)-4-[(1-phenyltetrazol-5-yl)methylsulfanylmethyl]-1,3-thiazole has a molecular weight of 409.54 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-[(1-phenyltetrazol-5-yl)methylsulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 38629432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).