ethyl 2-(anthracen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate

C26H20N2O2S — CID 118732519

IUPACethyl 2-(anthracen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc3cc4ccccc4cc3c2)nc1-c1ccccc1
InChIInChI=1S/C26H20N2O2S/c1-2-30-25(29)24-23(17-8-4-3-5-9-17)28-26(31-24)27-22-13-12-20-14-18-10-6-7-11-19(18)15-21(20)16-22/h3-16H,2H2,1H3,(H,27,28)
InChIKeyVVFPMSGAVCJOLF-UHFFFAOYSA-N
MW424.53 g/mol
LogP7.04
Rot. Bonds5

About ethyl 2-(anthracen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-(anthracen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 118732519) has the molecular formula C26H20N2O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is ethyl 2-(anthracen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(anthracen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID118732519
Molecular FormulaC26H20N2O2S
Molecular Weight424.53 g/mol
Exact Mass424.12
IUPAC Nameethyl 2-(anthracen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc3cc4ccccc4cc3c2)nc1-c1ccccc1
InChIInChI=1S/C26H20N2O2S/c1-2-30-25(29)24-23(17-8-4-3-5-9-17)28-26(31-24)27-22-13-12-20-14-18-10-6-7-11-19(18)15-21(20)16-22/h3-16H,2H2,1H3,(H,27,28)
InChIKeyVVFPMSGAVCJOLF-UHFFFAOYSA-N
XLogP7.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(anthracen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(anthracen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate (CID 118732519) is ethyl 2-(anthracen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(anthracen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(anthracen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc3cc4ccccc4cc3c2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(anthracen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is VVFPMSGAVCJOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2S/c1-2-30-25(29)24-23(17-8-4-3-5-9-17)28-26(31-24)27-22-13-12-20-14-18-10-6-7-11-19(18)15-21(20)16-22/h3-16H,2H2,1H3,(H,27,28).
What are the key properties of ethyl 2-(anthracen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-(anthracen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 424.53 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(anthracen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118732519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).