ethyl 4-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-1,3-thiazole-5-carboxylate

C22H22N2O2S — CID 71543403

IUPACethyl 4-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc3c(c2)CCCC3)nc1-c1ccccc1
InChIInChI=1S/C22H22N2O2S/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/h3-5,9-10,12-14H,2,6-8,11H2,1H3,(H,23,24)
InChIKeyVBCUOQGWXNLYOA-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.61
Rot. Bonds5

About ethyl 4-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-1,3-thiazole-5-carboxylate

ethyl 4-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-1,3-thiazole-5-carboxylate (PubChem CID 71543403) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is ethyl 4-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-1,3-thiazole-5-carboxylate
PubChem CID71543403
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Nameethyl 4-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc3c(c2)CCCC3)nc1-c1ccccc1
InChIInChI=1S/C22H22N2O2S/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/h3-5,9-10,12-14H,2,6-8,11H2,1H3,(H,23,24)
InChIKeyVBCUOQGWXNLYOA-UHFFFAOYSA-N
XLogP5.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
CID 73239
Ethyl 2-[(3-Chloro-4-Methylphenyl)amino]-4-Phenyl-1,3-Thiazole-5-Carboxylate
CID 91995955
Ethyl 2-(2-naphthylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 3100461
Ethyl 2-(acetylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 3941062
Ethyl 2-((4-chlorophenyl)amino)-4-phenylthiazole-5-carboxylate
CID 10808375
Ethyl 4-phenyl-2-(phenylamino)thiazole-5-carboxylate
CID 10853437
Ethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 118096600
ethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 118096604
Ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate
CID 118732504
Ethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate
CID 118732507
Ethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate
CID 118732508
Ethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 118732510

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-1,3-thiazole-5-carboxylate (CID 71543403) is ethyl 4-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc3c(c2)CCCC3)nc1-c1ccccc1.
What is the InChIKey of ethyl 4-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is VBCUOQGWXNLYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/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/h3-5,9-10,12-14H,2,6-8,11H2,1H3,(H,23,24).
What are the key properties of ethyl 4-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-1,3-thiazole-5-carboxylate?
ethyl 4-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 378.50 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71543403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).