2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol

C16H8F2N2OS2 — CID 137047782

IUPAC2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol
SMILESOc1c(C=Nc2nc3c(F)cc(F)cc3s2)sc2ccccc12
InChIInChI=1S/C16H8F2N2OS2/c17-8-5-10(18)14-12(6-8)23-16(20-14)19-7-13-15(21)9-3-1-2-4-11(9)22-13/h1-7,21H
InChIKeyDIPKZXHYDBDFAR-UHFFFAOYSA-N
MW346.38 g/mol
LogP5.25
Rot. Bonds2

About 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol

2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol (PubChem CID 137047782) has the molecular formula C16H8F2N2OS2 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol
PubChem CID137047782
Molecular FormulaC16H8F2N2OS2
Molecular Weight346.38 g/mol
Exact Mass346.00
IUPAC Name2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol
SMILESOc1c(C=Nc2nc3c(F)cc(F)cc3s2)sc2ccccc12
InChIInChI=1S/C16H8F2N2OS2/c17-8-5-10(18)14-12(6-8)23-16(20-14)19-7-13-15(21)9-3-1-2-4-11(9)22-13/h1-7,21H
InChIKeyDIPKZXHYDBDFAR-UHFFFAOYSA-N
XLogP5.25
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.38
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid
CID 137036922
2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol
CID 135975994
2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide
CID 135972868
2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-4-ol
CID 728477
2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol
CID 916108
2-chloro-4,6-difluoro-1,3-benzothiazole
CID 2049883
N-(4,6-difluoro-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 2150798
3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7193228
4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol
CID 5047427
2-chloro-N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzamide
CID 135576830
N-[(E)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine
CID 176799727
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 43983179

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol?
The IUPAC name of 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol (CID 137047782) is 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol.
What is the SMILES notation for 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol?
The canonical SMILES for 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol is Oc1c(C=Nc2nc3c(F)cc(F)cc3s2)sc2ccccc12.
What is the InChIKey of 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol?
The InChIKey is DIPKZXHYDBDFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2N2OS2/c17-8-5-10(18)14-12(6-8)23-16(20-14)19-7-13-15(21)9-3-1-2-4-11(9)22-13/h1-7,21H.
What are the key properties of 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol?
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol has a molecular weight of 346.38 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol is sourced from PubChem (CID 137047782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).