2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole

C17H15N5S3 — CID 2328314

IUPAC2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole
SMILESc1ccc(-n2nnnc2SCCCSc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15N5S3/c1-2-7-13(8-3-1)22-16(19-20-21-22)23-11-6-12-24-17-18-14-9-4-5-10-15(14)25-17/h1-5,7-10H,6,11-12H2
InChIKeyRREBBBMVYHNOHX-UHFFFAOYSA-N
MW385.54 g/mol
LogP4.55
Rot. Bonds7

About 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole

2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole (PubChem CID 2328314) has the molecular formula C17H15N5S3 and a molecular weight of 385.54 g/mol. Its IUPAC name is 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole
PubChem CID2328314
Molecular FormulaC17H15N5S3
Molecular Weight385.54 g/mol
Exact Mass385.05
IUPAC Name2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole
SMILESc1ccc(-n2nnnc2SCCCSc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15N5S3/c1-2-7-13(8-3-1)22-16(19-20-21-22)23-11-6-12-24-17-18-14-9-4-5-10-15(14)25-17/h1-5,7-10H,6,11-12H2
InChIKeyRREBBBMVYHNOHX-UHFFFAOYSA-N
XLogP4.55
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2345708
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile
CID 60625385
4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine
CID 62579162
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
N-(2-methoxyethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 62578744
N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]pentan-1-amine
CID 62577878
2-(1-phenyltetrazol-5-yl)sulfanyl-5-propylsulfanyl-1,3,4-thiadiazole
CID 2536033
2-(1-methyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18707851
2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole
CID 47009351
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 41213778
2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
CID 17390776

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole (CID 2328314) is 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole is c1ccc(-n2nnnc2SCCCSc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole?
The InChIKey is RREBBBMVYHNOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S3/c1-2-7-13(8-3-1)22-16(19-20-21-22)23-11-6-12-24-17-18-14-9-4-5-10-15(14)25-17/h1-5,7-10H,6,11-12H2.
What are the key properties of 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole?
2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole has a molecular weight of 385.54 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 2328314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).