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

C22H18N2O2S — CID 3100461

IUPACethyl 2-(naphthalen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc3ccccc3c2)nc1-c1ccccc1
InChIInChI=1S/C22H18N2O2S/c1-2-26-21(25)20-19(16-9-4-3-5-10-16)24-22(27-20)23-18-13-12-15-8-6-7-11-17(15)14-18/h3-14H,2H2,1H3,(H,23,24)
InChIKeyRBKJPYFXMQUXJF-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.88
Rot. Bonds5

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

ethyl 2-(naphthalen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 3100461) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is ethyl 2-(naphthalen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(naphthalen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID3100461
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Nameethyl 2-(naphthalen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc3ccccc3c2)nc1-c1ccccc1
InChIInChI=1S/C22H18N2O2S/c1-2-26-21(25)20-19(16-9-4-3-5-10-16)24-22(27-20)23-18-13-12-15-8-6-7-11-17(15)14-18/h3-14H,2H2,1H3,(H,23,24)
InChIKeyRBKJPYFXMQUXJF-UHFFFAOYSA-N
XLogP5.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(naphthalen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(naphthalen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate (CID 3100461) is ethyl 2-(naphthalen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(naphthalen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(naphthalen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc3ccccc3c2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(naphthalen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is RBKJPYFXMQUXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-2-26-21(25)20-19(16-9-4-3-5-10-16)24-22(27-20)23-18-13-12-15-8-6-7-11-17(15)14-18/h3-14H,2H2,1H3,(H,23,24).
What are the key properties of ethyl 2-(naphthalen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-(naphthalen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 374.47 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(naphthalen-2-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3100461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).