4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol

C15H12N2OS2 — CID 726973

IUPAC4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
SMILESCSc1nc2ccc(/N=C/c3ccc(O)cc3)cc2s1
InChIInChI=1S/C15H12N2OS2/c1-19-15-17-13-7-4-11(8-14(13)20-15)16-9-10-2-5-12(18)6-3-10/h2-9,18H,1H3/b16-9+
InChIKeyAFWDWAYIQWNIQG-CXUHLZMHSA-N
MW300.41 g/mol
LogP4.47
Rot. Bonds3

About 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol

4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol (PubChem CID 726973) has the molecular formula C15H12N2OS2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
PubChem CID726973
Molecular FormulaC15H12N2OS2
Molecular Weight300.41 g/mol
Exact Mass300.04
IUPAC Name4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
SMILESCSc1nc2ccc(/N=C/c3ccc(O)cc3)cc2s1
InChIInChI=1S/C15H12N2OS2/c1-19-15-17-13-7-4-11(8-14(13)20-15)16-9-10-2-5-12(18)6-3-10/h2-9,18H,1H3/b16-9+
InChIKeyAFWDWAYIQWNIQG-CXUHLZMHSA-N
XLogP4.47
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol?
The IUPAC name of 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol (CID 726973) is 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol.
What is the SMILES notation for 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol?
The canonical SMILES for 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol is CSc1nc2ccc(/N=C/c3ccc(O)cc3)cc2s1.
What is the InChIKey of 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol?
The InChIKey is AFWDWAYIQWNIQG-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H12N2OS2/c1-19-15-17-13-7-4-11(8-14(13)20-15)16-9-10-2-5-12(18)6-3-10/h2-9,18H,1H3/b16-9+.
What are the key properties of 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol?
4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol has a molecular weight of 300.41 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol is sourced from PubChem (CID 726973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).