2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane

C57H73N5S5 — CID 157248972

IUPAC2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane
SMILESC.C.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)c1cccc2ncsc12.CC(C)(C)c1cccc2scnc12.CC(C)(C)c1nc2ccccc2s1
InChIInChI=1S/5C11H13NS.2CH4/c1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;;/h5*4-7H,1-3H3;2*1H4
InChIKeyAWCRTRZZVJNZQU-UHFFFAOYSA-N
MW988.58 g/mol
LogP19.24
Rot. Bonds

About 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane

2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane (PubChem CID 157248972) has the molecular formula C57H73N5S5 and a molecular weight of 988.58 g/mol. Its IUPAC name is 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane.

Molecular Properties

Compound Name2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane
PubChem CID157248972
Molecular FormulaC57H73N5S5
Molecular Weight988.58 g/mol
Exact Mass987.45
IUPAC Name2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane
SMILESC.C.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)c1cccc2ncsc12.CC(C)(C)c1cccc2scnc12.CC(C)(C)c1nc2ccccc2s1
InChIInChI=1S/5C11H13NS.2CH4/c1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;;/h5*4-7H,1-3H3;2*1H4
InChIKeyAWCRTRZZVJNZQU-UHFFFAOYSA-N
XLogP19.24
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.58
LogP ≤ 519.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane?
The IUPAC name of 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane (CID 157248972) is 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane.
What is the SMILES notation for 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane?
The canonical SMILES for 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane is C.C.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)c1cccc2ncsc12.CC(C)(C)c1cccc2scnc12.CC(C)(C)c1nc2ccccc2s1.
What is the InChIKey of 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane?
The InChIKey is AWCRTRZZVJNZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/5C11H13NS.2CH4/c1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;;/h5*4-7H,1-3H3;2*1H4.
What are the key properties of 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane?
2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane has a molecular weight of 988.58 g/mol, XLogP of 19.24, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;methane is sourced from PubChem (CID 157248972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).