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

C15H11ClN4OS — CID 50878957

IUPAC2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine
SMILESCc1cc(N)c2nc(Nc3nc4cc(Cl)ccc4o3)sc2c1
InChIInChI=1S/C15H11ClN4OS/c1-7-4-9(17)13-12(5-7)22-15(19-13)20-14-18-10-6-8(16)2-3-11(10)21-14/h2-6H,17H2,1H3,(H,18,19,20)
InChIKeyOBKYGVGVGNBWIU-UHFFFAOYSA-N
MW330.80 g/mol
LogP4.73
Rot. Bonds2

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

2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine (PubChem CID 50878957) has the molecular formula C15H11ClN4OS and a molecular weight of 330.80 g/mol. Its IUPAC name is 2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine
PubChem CID50878957
Molecular FormulaC15H11ClN4OS
Molecular Weight330.80 g/mol
Exact Mass330.03
IUPAC Name2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine
SMILESCc1cc(N)c2nc(Nc3nc4cc(Cl)ccc4o3)sc2c1
InChIInChI=1S/C15H11ClN4OS/c1-7-4-9(17)13-12(5-7)22-15(19-13)20-14-18-10-6-8(16)2-3-11(10)21-14/h2-6H,17H2,1H3,(H,18,19,20)
InChIKeyOBKYGVGVGNBWIU-UHFFFAOYSA-N
XLogP4.73
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine
CID 50878851
N-(6-chloro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine
CID 50879330
5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878910
2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine
CID 50878765
N-(5-chloro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50879036
2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79885838
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine
CID 50878873
2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine
CID 50878811
5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878814
N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine
CID 50879002
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878908

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine?
The IUPAC name of 2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine (CID 50878957) is 2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine.
What is the SMILES notation for 2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine?
The canonical SMILES for 2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine is Cc1cc(N)c2nc(Nc3nc4cc(Cl)ccc4o3)sc2c1.
What is the InChIKey of 2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine?
The InChIKey is OBKYGVGVGNBWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4OS/c1-7-4-9(17)13-12(5-7)22-15(19-13)20-14-18-10-6-8(16)2-3-11(10)21-14/h2-6H,17H2,1H3,(H,18,19,20).
What are the key properties of 2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine?
2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine has a molecular weight of 330.80 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine is sourced from PubChem (CID 50878957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).