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

C20H23N3OS — CID 135928970

IUPAC5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/c2nc3cc(C)c(C)cc3s2)c(O)c1
InChIInChI=1S/C20H23N3OS/c1-5-23(6-2)16-8-7-15(18(24)11-16)12-21-20-22-17-9-13(3)14(4)10-19(17)25-20/h7-12,24H,5-6H2,1-4H3/b21-12+
InChIKeyQBSGSKBVQBLRNM-CIAFOILYSA-N
MW353.49 g/mol
LogP5.22
Rot. Bonds5

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

5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol (PubChem CID 135928970) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol.

Molecular Properties

Compound Name5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
PubChem CID135928970
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/c2nc3cc(C)c(C)cc3s2)c(O)c1
InChIInChI=1S/C20H23N3OS/c1-5-23(6-2)16-8-7-15(18(24)11-16)12-21-20-22-17-9-13(3)14(4)10-19(17)25-20/h7-12,24H,5-6H2,1-4H3/b21-12+
InChIKeyQBSGSKBVQBLRNM-CIAFOILYSA-N
XLogP5.22
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol
CID 135928987
4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline
CID 168747254
5-(diethylamino)-2-[(2,4,6-trimethylphenyl)iminomethyl]phenol
CID 830890
5-(diethylamino)-2-(phenyliminomethyl)phenol
CID 641174
2-[(3,4-dichlorophenyl)iminomethyl]-5-(diethylamino)phenol
CID 693567
diethyl 5-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 135592301
diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 4664556
N-[4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl]acetamide
CID 738975
2-[[4-(diethylamino)phenyl]iminomethyl]-5-[ethyl(methyl)amino]phenol
CID 142086910
2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
CID 136797804
2-[(4-amino-3,5-dichlorophenyl)iminomethyl]-5-(diethylamino)phenol
CID 135675128
5-(diethylamino)-2-[[(4-methylphenyl)hydrazinylidene]methyl]phenol
CID 4646676

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The IUPAC name of 5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol (CID 135928970) is 5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol.
What is the SMILES notation for 5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The canonical SMILES for 5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol is CCN(CC)c1ccc(/C=N/c2nc3cc(C)c(C)cc3s2)c(O)c1.
What is the InChIKey of 5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The InChIKey is QBSGSKBVQBLRNM-CIAFOILYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-5-23(6-2)16-8-7-15(18(24)11-16)12-21-20-22-17-9-13(3)14(4)10-19(17)25-20/h7-12,24H,5-6H2,1-4H3/b21-12+.
What are the key properties of 5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol?
5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol has a molecular weight of 353.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol is sourced from PubChem (CID 135928970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).