2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole

C16H19N5O2S3 — CID 18707614

IUPAC2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole
SMILESCS(=O)(=O)CCCCCn1nnnc1Sc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H19N5O2S3/c1-26(22,23)11-7-3-6-10-21-15(18-19-20-21)25-16-17-14(12-24-16)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3
InChIKeyWSCISKWJCXKXMK-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.16
Rot. Bonds9

About 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole

2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole (PubChem CID 18707614) has the molecular formula C16H19N5O2S3 and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole
PubChem CID18707614
Molecular FormulaC16H19N5O2S3
Molecular Weight409.56 g/mol
Exact Mass409.07
IUPAC Name2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole
SMILESCS(=O)(=O)CCCCCn1nnnc1Sc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H19N5O2S3/c1-26(22,23)11-7-3-6-10-21-15(18-19-20-21)25-16-17-14(12-24-16)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3
InChIKeyWSCISKWJCXKXMK-UHFFFAOYSA-N
XLogP3.16
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzyltetrazol-5-yl)sulfanyl-4-phenyl-1,3-thiazole
CID 18708946
2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18709184
2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole
CID 18708586
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole
CID 18778747
4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
CID 18708609
4-methyl-2-(1-propyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18709371
2-(methylsulfonylmethyl)-4-phenyl-1,3-thiazole
CID 66972700
1-benzyl-5-(2-methylsulfonylethylsulfanyl)tetrazole
CID 47124187
1-(4-methylpiperazin-1-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 119040973
2-(1-ethyltetrazol-5-yl)sulfanyl-4-methyl-1,3-thiazole
CID 18708132
4-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18708988
2-[2-[1-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 70263572

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole (CID 18707614) is 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole is CS(=O)(=O)CCCCCn1nnnc1Sc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole?
The InChIKey is WSCISKWJCXKXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S3/c1-26(22,23)11-7-3-6-10-21-15(18-19-20-21)25-16-17-14(12-24-16)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3.
What are the key properties of 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole?
2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole has a molecular weight of 409.56 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole is sourced from PubChem (CID 18707614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).