2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone

C28H18Cl2N2OS2 — CID 98105645

IUPAC2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
SMILESO=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H18Cl2N2OS2/c29-22-11-10-21(24(30)14-22)16-31-23-12-13-25-27(15-23)35-28(32-25)34-17-26(33)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-16H,17H2/b31-16+
InChIKeyOPDGXGGISCRFCC-WCMJOSRZSA-N
MW533.51 g/mol
LogP9.00
Rot. Bonds7

About 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone

2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone (PubChem CID 98105645) has the molecular formula C28H18Cl2N2OS2 and a molecular weight of 533.51 g/mol. Its IUPAC name is 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
PubChem CID98105645
Molecular FormulaC28H18Cl2N2OS2
Molecular Weight533.51 g/mol
Exact Mass532.02
IUPAC Name2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
SMILESO=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H18Cl2N2OS2/c29-22-11-10-21(24(30)14-22)16-31-23-12-13-25-27(15-23)35-28(32-25)34-17-26(33)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-16H,17H2/b31-16+
InChIKeyOPDGXGGISCRFCC-WCMJOSRZSA-N
XLogP9.00
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 3349045
2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 124529606
1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone
CID 135709505
2,4-dichloro-6-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
CID 1041589
4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 124530269
2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 135592211
2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 136832357
N-(2,6-dimethylphenyl)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 1035131
(E)-3-(2,4-dichlorophenyl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 6192126
2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 136832413
2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 1018306
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 135640948

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone (CID 98105645) is 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone is O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The InChIKey is OPDGXGGISCRFCC-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H18Cl2N2OS2/c29-22-11-10-21(24(30)14-22)16-31-23-12-13-25-27(15-23)35-28(32-25)34-17-26(33)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-16H,17H2/b31-16+.
What are the key properties of 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone has a molecular weight of 533.51 g/mol, XLogP of 9.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 98105645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).