(2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate

C25H17NO2S — CID 7786495

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H17NO2S/c27-25(28-15-20-16-29-24(26-20)17-8-2-1-3-9-17)23-21-12-6-4-10-18(21)14-19-11-5-7-13-22(19)23/h1-14,16H,15H2
InChIKeyVPWGLJATLJUJKX-UHFFFAOYSA-N
MW395.48 g/mol
LogP6.47
Rot. Bonds4

About (2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate

(2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate (PubChem CID 7786495) has the molecular formula C25H17NO2S and a molecular weight of 395.48 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate
PubChem CID7786495
Molecular FormulaC25H17NO2S
Molecular Weight395.48 g/mol
Exact Mass395.10
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H17NO2S/c27-25(28-15-20-16-29-24(26-20)17-8-2-1-3-9-17)23-21-12-6-4-10-18(21)14-19-11-5-7-13-22(19)23/h1-14,16H,15H2
InChIKeyVPWGLJATLJUJKX-UHFFFAOYSA-N
XLogP6.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 2482716
(2-phenyl-1,3-thiazol-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23851285
(2-phenyl-1,3-thiazol-4-yl)methyl pyridine-4-carboxylate
CID 7478095
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3907572
(2-phenyl-1,3-thiazol-4-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 2387635
(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate
CID 30305825
(2-phenyl-1,3-thiazol-4-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763058
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860078
(2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2454859
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate
CID 66632863
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(difluoromethoxy)benzoate
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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate (CID 7786495) is (2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate is O=C(OCc1csc(-c2ccccc2)n1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate?
The InChIKey is VPWGLJATLJUJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO2S/c27-25(28-15-20-16-29-24(26-20)17-8-2-1-3-9-17)23-21-12-6-4-10-18(21)14-19-11-5-7-13-22(19)23/h1-14,16H,15H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate?
(2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate is sourced from PubChem (CID 7786495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).