4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole

C20H19N5OS2 — CID 52545195

IUPAC4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole
SMILESCc1ccc(OCc2nc(CSc3nnnn3Cc3ccccc3)cs2)cc1
InChIInChI=1S/C20H19N5OS2/c1-15-7-9-18(10-8-15)26-12-19-21-17(13-27-19)14-28-20-22-23-24-25(20)11-16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3
InChIKeyUCODCZUPNCCBEV-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.36
Rot. Bonds8

About 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole

4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole (PubChem CID 52545195) has the molecular formula C20H19N5OS2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole
PubChem CID52545195
Molecular FormulaC20H19N5OS2
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC Name4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole
SMILESCc1ccc(OCc2nc(CSc3nnnn3Cc3ccccc3)cs2)cc1
InChIInChI=1S/C20H19N5OS2/c1-15-7-9-18(10-8-15)26-12-19-21-17(13-27-19)14-28-20-22-23-24-25(20)11-16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3
InChIKeyUCODCZUPNCCBEV-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 55491424
2-[(4-fluorophenoxy)methyl]-4-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 18099156
2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole
CID 60560295
4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 55491134
2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 24592919
[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanamine;hydrochloride
CID 127501309
N-[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
CID 16570887
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 38841871
3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24596588
2-[(4-methylphenoxy)methyl]-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55491277
2-[(4-chlorophenoxy)methyl]-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16600889
(1-propyltetrazol-5-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 55476826

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole?
The IUPAC name of 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole (CID 52545195) is 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole is Cc1ccc(OCc2nc(CSc3nnnn3Cc3ccccc3)cs2)cc1.
What is the InChIKey of 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole?
The InChIKey is UCODCZUPNCCBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS2/c1-15-7-9-18(10-8-15)26-12-19-21-17(13-27-19)14-28-20-22-23-24-25(20)11-16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3.
What are the key properties of 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole?
4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole has a molecular weight of 409.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 52545195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).