(4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate

C24H18FNO3S — CID 137130111

IUPAC(4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
SMILESCc1cc(C=Cc2nc3ccc(C(=O)Oc4ccc(F)cc4)cc3s2)cc(C)c1O
InChIInChI=1S/C24H18FNO3S/c1-14-11-16(12-15(2)23(14)27)3-10-22-26-20-9-4-17(13-21(20)30-22)24(28)29-19-7-5-18(25)6-8-19/h3-13,27H,1-2H3
InChIKeyAJMZUCYPBXNQTM-UHFFFAOYSA-N
MW419.48 g/mol
LogP6.15
Rot. Bonds4

About (4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate

(4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate (PubChem CID 137130111) has the molecular formula C24H18FNO3S and a molecular weight of 419.48 g/mol. Its IUPAC name is (4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
PubChem CID137130111
Molecular FormulaC24H18FNO3S
Molecular Weight419.48 g/mol
Exact Mass419.10
IUPAC Name(4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
SMILESCc1cc(C=Cc2nc3ccc(C(=O)Oc4ccc(F)cc4)cc3s2)cc(C)c1O
InChIInChI=1S/C24H18FNO3S/c1-14-11-16(12-15(2)23(14)27)3-10-22-26-20-9-4-17(13-21(20)30-22)24(28)29-19-7-5-18(25)6-8-19/h3-13,27H,1-2H3
InChIKeyAJMZUCYPBXNQTM-UHFFFAOYSA-N
XLogP6.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
CID 137089544
4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 135556592
pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate
CID 77482397
3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135750005
bis(4-fluorophenyl) benzene-1,3-dicarboxylate
CID 1116137
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448034
[4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 110341092
[4-(4-fluorobenzoyl)phenyl] 4-methylbenzoate
CID 2713488
2-methoxy-4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135556589
2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol
CID 135752315
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
(4-nitrophenyl) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate
CID 77482610

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of (4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate (CID 137130111) is (4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate is Cc1cc(C=Cc2nc3ccc(C(=O)Oc4ccc(F)cc4)cc3s2)cc(C)c1O.
What is the InChIKey of (4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is AJMZUCYPBXNQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO3S/c1-14-11-16(12-15(2)23(14)27)3-10-22-26-20-9-4-17(13-21(20)30-22)24(28)29-19-7-5-18(25)6-8-19/h3-13,27H,1-2H3.
What are the key properties of (4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate?
(4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 137130111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).