4-chloro-2-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol

C17H13ClN2OS2 — CID 3980850

IUPAC4-chloro-2-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
SMILESC=CCSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1
InChIInChI=1S/C17H13ClN2OS2/c1-2-7-22-17-20-14-5-4-13(9-16(14)23-17)19-10-11-8-12(18)3-6-15(11)21/h2-6,8-10,21H,1,7H2/b19-10+
InChIKeyIMMOJDCWTWGHLA-VXLYETTFSA-N
MW360.89 g/mol
LogP5.68
Rot. Bonds5

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

4-chloro-2-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol (PubChem CID 3980850) has the molecular formula C17H13ClN2OS2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 4-chloro-2-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
PubChem CID3980850
Molecular FormulaC17H13ClN2OS2
Molecular Weight360.89 g/mol
Exact Mass360.02
IUPAC Name4-chloro-2-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
SMILESC=CCSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1
InChIInChI=1S/C17H13ClN2OS2/c1-2-7-22-17-20-14-5-4-13(9-16(14)23-17)19-10-11-8-12(18)3-6-15(11)21/h2-6,8-10,21H,1,7H2/b19-10+
InChIKeyIMMOJDCWTWGHLA-VXLYETTFSA-N
XLogP5.68
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.89
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol?
The IUPAC name of 4-chloro-2-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol (CID 3980850) is 4-chloro-2-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol.
What is the SMILES notation for 4-chloro-2-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol?
The canonical SMILES for 4-chloro-2-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol is C=CCSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1.
What is the InChIKey of 4-chloro-2-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol?
The InChIKey is IMMOJDCWTWGHLA-VXLYETTFSA-N. The full InChI is InChI=1S/C17H13ClN2OS2/c1-2-7-22-17-20-14-5-4-13(9-16(14)23-17)19-10-11-8-12(18)3-6-15(11)21/h2-6,8-10,21H,1,7H2/b19-10+.
What are the key properties of 4-chloro-2-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol?
4-chloro-2-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol has a molecular weight of 360.89 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol is sourced from PubChem (CID 3980850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).