2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole

C13H15N5S2 — CID 47009351

IUPAC2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole
SMILESCCCCn1nnnc1CSc1nc2ccccc2s1
InChIInChI=1S/C13H15N5S2/c1-2-3-8-18-12(15-16-17-18)9-19-13-14-10-6-4-5-7-11(10)20-13/h4-7H,2-3,8-9H2,1H3
InChIKeyQSQXHHWTAPZCMT-UHFFFAOYSA-N
MW305.43 g/mol
LogP3.38
Rot. Bonds6

About 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole

2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 47009351) has the molecular formula C13H15N5S2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole
PubChem CID47009351
Molecular FormulaC13H15N5S2
Molecular Weight305.43 g/mol
Exact Mass305.08
IUPAC Name2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole
SMILESCCCCn1nnnc1CSc1nc2ccccc2s1
InChIInChI=1S/C13H15N5S2/c1-2-3-8-18-12(15-16-17-18)9-19-13-14-10-6-4-5-7-11(10)20-13/h4-7H,2-3,8-9H2,1H3
InChIKeyQSQXHHWTAPZCMT-UHFFFAOYSA-N
XLogP3.38
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 47115102
2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
CID 7895732
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol
CID 54205504
2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole
CID 2328314
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 2431428
3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 78812891
2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2390505
2-(1-methyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18707851
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
1-butyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
CID 134010865
2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
CID 17390776

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole (CID 47009351) is 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole is CCCCn1nnnc1CSc1nc2ccccc2s1.
What is the InChIKey of 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is QSQXHHWTAPZCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S2/c1-2-3-8-18-12(15-16-17-18)9-19-13-14-10-6-4-5-7-11(10)20-13/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole?
2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 305.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 47009351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).