1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone

C22H14FN3O4S2 — CID 135709505

IUPAC1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1)c1ccc(F)cc1
InChIInChI=1S/C22H14FN3O4S2/c23-15-3-1-13(2-4-15)20(28)12-31-22-25-18-7-5-16(10-21(18)32-22)24-11-14-9-17(26(29)30)6-8-19(14)27/h1-11,27H,12H2/b24-11+
InChIKeySQAGMAQGOYNKSK-BHGWPJFGSA-N
MW467.50 g/mol
LogP5.77
Rot. Bonds7

About 1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone

1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone (PubChem CID 135709505) has the molecular formula C22H14FN3O4S2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone
PubChem CID135709505
Molecular FormulaC22H14FN3O4S2
Molecular Weight467.50 g/mol
Exact Mass467.04
IUPAC Name1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1)c1ccc(F)cc1
InChIInChI=1S/C22H14FN3O4S2/c23-15-3-1-13(2-4-15)20(28)12-31-22-25-18-7-5-16(10-21(18)32-22)24-11-14-9-17(26(29)30)6-8-19(14)27/h1-11,27H,12H2/b24-11+
InChIKeySQAGMAQGOYNKSK-BHGWPJFGSA-N
XLogP5.77
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 135723292
N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 4557654
2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol
CID 135677967
2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol
CID 135594314
4-chloro-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 135553781
4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 136890043
2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 137034971
2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 98105645
2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 124529606
N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854193
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2475965
2-methoxy-6-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 135815488

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone (CID 135709505) is 1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone?
The InChIKey is SQAGMAQGOYNKSK-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H14FN3O4S2/c23-15-3-1-13(2-4-15)20(28)12-31-22-25-18-7-5-16(10-21(18)32-22)24-11-14-9-17(26(29)30)6-8-19(14)27/h1-11,27H,12H2/b24-11+.
What are the key properties of 1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone has a molecular weight of 467.50 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 135709505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).