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

C15H10Cl2N2OS2 — CID 1041589

IUPAC2,4-dichloro-6-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
SMILESCSc1nc2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2s1
InChIInChI=1S/C15H10Cl2N2OS2/c1-21-15-19-12-3-2-10(6-13(12)22-15)18-7-8-4-9(16)5-11(17)14(8)20/h2-7,20H,1H3/b18-7+
InChIKeyPCRSUCNCNNSBPB-CNHKJKLMSA-N
MW369.30 g/mol
LogP5.78
Rot. Bonds3

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

2,4-dichloro-6-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol (PubChem CID 1041589) has the molecular formula C15H10Cl2N2OS2 and a molecular weight of 369.30 g/mol. Its IUPAC name is 2,4-dichloro-6-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
PubChem CID1041589
Molecular FormulaC15H10Cl2N2OS2
Molecular Weight369.30 g/mol
Exact Mass367.96
IUPAC Name2,4-dichloro-6-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
SMILESCSc1nc2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2s1
InChIInChI=1S/C15H10Cl2N2OS2/c1-21-15-19-12-3-2-10(6-13(12)22-15)18-7-8-4-9(16)5-11(17)14(8)20/h2-7,20H,1H3/b18-7+
InChIKeyPCRSUCNCNNSBPB-CNHKJKLMSA-N
XLogP5.78
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.30
LogP ≤ 55.78
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 2,4-dichloro-6-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol (CID 1041589) is 2,4-dichloro-6-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol is CSc1nc2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2s1.
What is the InChIKey of 2,4-dichloro-6-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol?
The InChIKey is PCRSUCNCNNSBPB-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H10Cl2N2OS2/c1-21-15-19-12-3-2-10(6-13(12)22-15)18-7-8-4-9(16)5-11(17)14(8)20/h2-7,20H,1H3/b18-7+.
What are the key properties of 2,4-dichloro-6-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol?
2,4-dichloro-6-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol has a molecular weight of 369.30 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol is sourced from PubChem (CID 1041589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).