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

C15H11ClN4O2S — CID 50878851

IUPAC2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine
SMILESCOc1cc(N)cc2sc(Nc3nc4cc(Cl)ccc4o3)nc12
InChIInChI=1S/C15H11ClN4O2S/c1-21-11-5-8(17)6-12-13(11)19-15(23-12)20-14-18-9-4-7(16)2-3-10(9)22-14/h2-6H,17H2,1H3,(H,18,19,20)
InChIKeyZKZHIWWSDGFFMK-UHFFFAOYSA-N
MW346.80 g/mol
LogP4.43
Rot. Bonds3

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

2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine (PubChem CID 50878851) has the molecular formula C15H11ClN4O2S and a molecular weight of 346.80 g/mol. Its IUPAC name is 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine
PubChem CID50878851
Molecular FormulaC15H11ClN4O2S
Molecular Weight346.80 g/mol
Exact Mass346.03
IUPAC Name2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine
SMILESCOc1cc(N)cc2sc(Nc3nc4cc(Cl)ccc4o3)nc12
InChIInChI=1S/C15H11ClN4O2S/c1-21-11-5-8(17)6-12-13(11)19-15(23-12)20-14-18-9-4-7(16)2-3-10(9)22-14/h2-6H,17H2,1H3,(H,18,19,20)
InChIKeyZKZHIWWSDGFFMK-UHFFFAOYSA-N
XLogP4.43
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 54.43
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-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine (CID 50878851) is 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine is COc1cc(N)cc2sc(Nc3nc4cc(Cl)ccc4o3)nc12.
What is the InChIKey of 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine?
The InChIKey is ZKZHIWWSDGFFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2S/c1-21-11-5-8(17)6-12-13(11)19-15(23-12)20-14-18-9-4-7(16)2-3-10(9)22-14/h2-6H,17H2,1H3,(H,18,19,20).
What are the key properties of 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine?
2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine has a molecular weight of 346.80 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 50878851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).