[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate

C20H17N5O2S — CID 9455557

IUPAC[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate
SMILESCCc1ccc(-c2nc(COC(=O)c3ccc(-n4cnnn4)cc3)cs2)cc1
InChIInChI=1S/C20H17N5O2S/c1-2-14-3-5-15(6-4-14)19-22-17(12-28-19)11-27-20(26)16-7-9-18(10-8-16)25-13-21-23-24-25/h3-10,12-13H,2,11H2,1H3
InChIKeyMNFTVMHQDIDADS-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.71
Rot. Bonds6

About [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate

[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate (PubChem CID 9455557) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate
PubChem CID9455557
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate
SMILESCCc1ccc(-c2nc(COC(=O)c3ccc(-n4cnnn4)cc3)cs2)cc1
InChIInChI=1S/C20H17N5O2S/c1-2-14-3-5-15(6-4-14)19-22-17(12-28-19)11-27-20(26)16-7-9-18(10-8-16)25-13-21-23-24-25/h3-10,12-13H,2,11H2,1H3
InChIKeyMNFTVMHQDIDADS-UHFFFAOYSA-N
XLogP3.71
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535527
(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
CID 7500799
N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(tetrazol-1-yl)benzamide
CID 56911908
methyl 5-[[4-(tetrazol-1-yl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2570777
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866808
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
CID 40747613
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate
CID 55514433
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866611
4-(tetrazol-1-yl)-N'-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]benzohydrazide
CID 46636660
1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate
CID 7500782
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 40746831

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate (CID 9455557) is [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate is CCc1ccc(-c2nc(COC(=O)c3ccc(-n4cnnn4)cc3)cs2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate?
The InChIKey is MNFTVMHQDIDADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-2-14-3-5-15(6-4-14)19-22-17(12-28-19)11-27-20(26)16-7-9-18(10-8-16)25-13-21-23-24-25/h3-10,12-13H,2,11H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate?
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate has a molecular weight of 391.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 9455557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).