2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole

C14H16N6O4S3 — CID 18708586

IUPAC2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole
SMILESCS(=O)(=O)CCCCCn1nnnc1Sc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C14H16N6O4S3/c1-27(23,24)8-4-2-3-7-19-13(16-17-18-19)26-14-15-11-6-5-10(20(21)22)9-12(11)25-14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyVLGBDQFDXDEMGG-UHFFFAOYSA-N
MW428.52 g/mol
LogP2.56
Rot. Bonds9

About 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole

2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole (PubChem CID 18708586) has the molecular formula C14H16N6O4S3 and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole
PubChem CID18708586
Molecular FormulaC14H16N6O4S3
Molecular Weight428.52 g/mol
Exact Mass428.04
IUPAC Name2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole
SMILESCS(=O)(=O)CCCCCn1nnnc1Sc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C14H16N6O4S3/c1-27(23,24)8-4-2-3-7-19-13(16-17-18-19)26-14-15-11-6-5-10(20(21)22)9-12(11)25-14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyVLGBDQFDXDEMGG-UHFFFAOYSA-N
XLogP2.56
TPSA133.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole
CID 18707707
2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid
CID 18707805
6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18708275
2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18709184
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole
CID 18708812
N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2434623
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
CID 5177275
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-6-methylsulfonyl-1,3-benzothiazole
CID 18708548
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole (CID 18708586) is 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole is CS(=O)(=O)CCCCCn1nnnc1Sc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole?
The InChIKey is VLGBDQFDXDEMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4S3/c1-27(23,24)8-4-2-3-7-19-13(16-17-18-19)26-14-15-11-6-5-10(20(21)22)9-12(11)25-14/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole?
2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole has a molecular weight of 428.52 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 18708586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).