2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol

C20H13ClN2OS — CID 3674145

IUPAC2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol
SMILESOc1ccccc1/C=N/c1ccc(Cl)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C20H13ClN2OS/c21-16-10-9-14(22-12-13-5-1-3-7-18(13)24)11-15(16)20-23-17-6-2-4-8-19(17)25-20/h1-12,24H/b22-12+
InChIKeyZMTSWVJBPCMIMD-WSDLNYQXSA-N
MW364.86 g/mol
LogP6.07
Rot. Bonds3

About 2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol

2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol (PubChem CID 3674145) has the molecular formula C20H13ClN2OS and a molecular weight of 364.86 g/mol. Its IUPAC name is 2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol
PubChem CID3674145
Molecular FormulaC20H13ClN2OS
Molecular Weight364.86 g/mol
Exact Mass364.04
IUPAC Name2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol
SMILESOc1ccccc1/C=N/c1ccc(Cl)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C20H13ClN2OS/c21-16-10-9-14(22-12-13-5-1-3-7-18(13)24)11-15(16)20-23-17-6-2-4-8-19(17)25-20/h1-12,24H/b22-12+
InChIKeyZMTSWVJBPCMIMD-WSDLNYQXSA-N
XLogP6.07
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.86
LogP ≤ 56.07
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

2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol
CID 614800
2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol
CID 5074919
2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol
CID 3095792
2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol
CID 4029945
2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol
CID 3472912
2-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
CID 671061
2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol
CID 4035583
2-[(4-chloro-3-methylphenyl)iminomethyl]phenol
CID 135657353
2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 135595594
2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol
CID 4077405
4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol
CID 972656
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol?
The IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol (CID 3674145) is 2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol?
The canonical SMILES for 2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol is Oc1ccccc1/C=N/c1ccc(Cl)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol?
The InChIKey is ZMTSWVJBPCMIMD-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H13ClN2OS/c21-16-10-9-14(22-12-13-5-1-3-7-18(13)24)11-15(16)20-23-17-6-2-4-8-19(17)25-20/h1-12,24H/b22-12+.
What are the key properties of 2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol?
2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol has a molecular weight of 364.86 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol is sourced from PubChem (CID 3674145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).