2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol

C18H18N2OS — CID 135928987

IUPAC2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(/C=N/c2nc3cc(C)c(C)cc3s2)cc1C
InChIInChI=1S/C18H18N2OS/c1-10-5-14(16(21)7-12(10)3)9-19-18-20-15-6-11(2)13(4)8-17(15)22-18/h5-9,21H,1-4H3/b19-9+
InChIKeyTXICEPOOCASXCW-DJKKODMXSA-N
MW310.42 g/mol
LogP4.99
Rot. Bonds2

About 2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol

2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol (PubChem CID 135928987) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol.

Molecular Properties

Compound Name2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol
PubChem CID135928987
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(/C=N/c2nc3cc(C)c(C)cc3s2)cc1C
InChIInChI=1S/C18H18N2OS/c1-10-5-14(16(21)7-12(10)3)9-19-18-20-15-6-11(2)13(4)8-17(15)22-18/h5-9,21H,1-4H3/b19-9+
InChIKeyTXICEPOOCASXCW-DJKKODMXSA-N
XLogP4.99
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
CID 135928970
3-[(5-methyl-1,3-benzothiazol-2-yl)iminomethyl]naphthalen-2-ol
CID 137193866
N'-(6-hydroxy-1,3-benzothiazol-2-yl)-N,N-dimethylmethanimidamide
CID 91992761
methyl 2-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxylate
CID 787707
3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
CID 135411971
2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol
CID 135505246
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
2,6-dimethyl-1,3-benzothiazol-5-ol
CID 126677405
2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol
CID 135615670
5,6-dimethyl-1,3-benzothiazole-2-thiolate
CID 86307103
4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol
CID 135607086
4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
CID 135504179

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol?
The IUPAC name of 2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol (CID 135928987) is 2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol.
What is the SMILES notation for 2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol?
The canonical SMILES for 2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol is Cc1cc(O)c(/C=N/c2nc3cc(C)c(C)cc3s2)cc1C.
What is the InChIKey of 2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol?
The InChIKey is TXICEPOOCASXCW-DJKKODMXSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-10-5-14(16(21)7-12(10)3)9-19-18-20-15-6-11(2)13(4)8-17(15)22-18/h5-9,21H,1-4H3/b19-9+.
What are the key properties of 2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol?
2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol has a molecular weight of 310.42 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol is sourced from PubChem (CID 135928987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).