2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole

C12H13N5S2 — CID 18707808

IUPAC2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
SMILESCC(C)(C)n1nnnc1Sc1nc2ccccc2s1
InChIInChI=1S/C12H13N5S2/c1-12(2,3)17-10(14-15-16-17)19-11-13-8-6-4-5-7-9(8)18-11/h4-7H,1-3H3
InChIKeyRSUUQTIRVBMTCV-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.19
Rot. Bonds2

About 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole

2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole (PubChem CID 18707808) has the molecular formula C12H13N5S2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
PubChem CID18707808
Molecular FormulaC12H13N5S2
Molecular Weight291.40 g/mol
Exact Mass291.06
IUPAC Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
SMILESCC(C)(C)n1nnnc1Sc1nc2ccccc2s1
InChIInChI=1S/C12H13N5S2/c1-12(2,3)17-10(14-15-16-17)19-11-13-8-6-4-5-7-9(8)18-11/h4-7H,1-3H3
InChIKeyRSUUQTIRVBMTCV-UHFFFAOYSA-N
XLogP3.19
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole (CID 18707808) is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole is CC(C)(C)n1nnnc1Sc1nc2ccccc2s1.
What is the InChIKey of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole?
The InChIKey is RSUUQTIRVBMTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S2/c1-12(2,3)17-10(14-15-16-17)19-11-13-8-6-4-5-7-9(8)18-11/h4-7H,1-3H3.
What are the key properties of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole?
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole has a molecular weight of 291.40 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 18707808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).