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

C16H14N4O2S — CID 50878765

IUPAC2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine
SMILESCOc1ccc2oc(Nc3nc4c(C)cc(N)cc4s3)nc2c1
InChIInChI=1S/C16H14N4O2S/c1-8-5-9(17)6-13-14(8)19-16(23-13)20-15-18-11-7-10(21-2)3-4-12(11)22-15/h3-7H,17H2,1-2H3,(H,18,19,20)
InChIKeyMGRASXDPBJNTJX-UHFFFAOYSA-N
MW326.38 g/mol
LogP4.08
Rot. Bonds3

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

2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine (PubChem CID 50878765) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine
PubChem CID50878765
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine
SMILESCOc1ccc2oc(Nc3nc4c(C)cc(N)cc4s3)nc2c1
InChIInChI=1S/C16H14N4O2S/c1-8-5-9(17)6-13-14(8)19-16(23-13)20-15-18-11-7-10(21-2)3-4-12(11)22-15/h3-7H,17H2,1-2H3,(H,18,19,20)
InChIKeyMGRASXDPBJNTJX-UHFFFAOYSA-N
XLogP4.08
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878814
2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine
CID 50878851
5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878872
5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878910
2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine
CID 50878811
2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine
CID 50878957
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine
CID 50878873
N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878908
2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890652
2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884918
2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890647
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 176938802

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine (CID 50878765) is 2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine is COc1ccc2oc(Nc3nc4c(C)cc(N)cc4s3)nc2c1.
What is the InChIKey of 2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine?
The InChIKey is MGRASXDPBJNTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-8-5-9(17)6-13-14(8)19-16(23-13)20-15-18-11-7-10(21-2)3-4-12(11)22-15/h3-7H,17H2,1-2H3,(H,18,19,20).
What are the key properties of 2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine?
2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine has a molecular weight of 326.38 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 50878765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).