3-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methoxy-2H-1,3-benzothiazole-2,3-diamine

C15H20N4O2S — CID 123311204

IUPAC3-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methoxy-2H-1,3-benzothiazole-2,3-diamine
SMILESCOc1ccc2c(c1)SC(N)N2Nc1cc(C(C)(C)C)on1
InChIInChI=1S/C15H20N4O2S/c1-15(2,3)12-8-13(18-21-12)17-19-10-6-5-9(20-4)7-11(10)22-14(19)16/h5-8,14H,16H2,1-4H3,(H,17,18)
InChIKeyPMYUUWVZOKMSBB-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.16
Rot. Bonds3

About 3-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methoxy-2H-1,3-benzothiazole-2,3-diamine

3-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methoxy-2H-1,3-benzothiazole-2,3-diamine (PubChem CID 123311204) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methoxy-2H-1,3-benzothiazole-2,3-diamine.

Molecular Properties

Compound Name3-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methoxy-2H-1,3-benzothiazole-2,3-diamine
PubChem CID123311204
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name3-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methoxy-2H-1,3-benzothiazole-2,3-diamine
SMILESCOc1ccc2c(c1)SC(N)N2Nc1cc(C(C)(C)C)on1
InChIInChI=1S/C15H20N4O2S/c1-15(2,3)12-8-13(18-21-12)17-19-10-6-5-9(20-4)7-11(10)22-14(19)16/h5-8,14H,16H2,1-4H3,(H,17,18)
InChIKeyPMYUUWVZOKMSBB-UHFFFAOYSA-N
XLogP3.16
TPSA76.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methoxy-2H-1,3-benzothiazole-2,3-diamine?
The IUPAC name of 3-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methoxy-2H-1,3-benzothiazole-2,3-diamine (CID 123311204) is 3-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methoxy-2H-1,3-benzothiazole-2,3-diamine.
What is the SMILES notation for 3-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methoxy-2H-1,3-benzothiazole-2,3-diamine?
The canonical SMILES for 3-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methoxy-2H-1,3-benzothiazole-2,3-diamine is COc1ccc2c(c1)SC(N)N2Nc1cc(C(C)(C)C)on1.
What is the InChIKey of 3-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methoxy-2H-1,3-benzothiazole-2,3-diamine?
The InChIKey is PMYUUWVZOKMSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-15(2,3)12-8-13(18-21-12)17-19-10-6-5-9(20-4)7-11(10)22-14(19)16/h5-8,14H,16H2,1-4H3,(H,17,18).
What are the key properties of 3-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methoxy-2H-1,3-benzothiazole-2,3-diamine?
3-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methoxy-2H-1,3-benzothiazole-2,3-diamine has a molecular weight of 320.42 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methoxy-2H-1,3-benzothiazole-2,3-diamine is sourced from PubChem (CID 123311204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).