2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine

C17H16N4O2S — CID 50878811

IUPAC2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine
SMILESCOc1cc(N)cc2sc(Nc3nc4cc(C)cc(C)c4o3)nc12
InChIInChI=1S/C17H16N4O2S/c1-8-4-9(2)15-11(5-8)19-16(23-15)21-17-20-14-12(22-3)6-10(18)7-13(14)24-17/h4-7H,18H2,1-3H3,(H,19,20,21)
InChIKeyXVTVXPRVVAEKLH-UHFFFAOYSA-N
MW340.41 g/mol
LogP4.39
Rot. Bonds3

About 2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine

2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine (PubChem CID 50878811) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine
PubChem CID50878811
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine
SMILESCOc1cc(N)cc2sc(Nc3nc4cc(C)cc(C)c4o3)nc12
InChIInChI=1S/C17H16N4O2S/c1-8-4-9(2)15-11(5-8)19-16(23-15)21-17-20-14-12(22-3)6-10(18)7-13(14)24-17/h4-7H,18H2,1-3H3,(H,19,20,21)
InChIKeyXVTVXPRVVAEKLH-UHFFFAOYSA-N
XLogP4.39
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine (CID 50878811) is 2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine is COc1cc(N)cc2sc(Nc3nc4cc(C)cc(C)c4o3)nc12.
What is the InChIKey of 2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine?
The InChIKey is XVTVXPRVVAEKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-8-4-9(2)15-11(5-8)19-16(23-15)21-17-20-14-12(22-3)6-10(18)7-13(14)24-17/h4-7H,18H2,1-3H3,(H,19,20,21).
What are the key properties of 2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine?
2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine has a molecular weight of 340.41 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 50878811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).