ethyl 2-(4-tert-butylanilino)-4-phenyl-1,3-thiazole-5-carboxylate

C22H24N2O2S — CID 118732512

IUPACethyl 2-(4-tert-butylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(C(C)(C)C)cc2)nc1-c1ccccc1
InChIInChI=1S/C22H24N2O2S/c1-5-26-20(25)19-18(15-9-7-6-8-10-15)24-21(27-19)23-17-13-11-16(12-14-17)22(2,3)4/h6-14H,5H2,1-4H3,(H,23,24)
InChIKeyFDKXKQZLPPIBGR-UHFFFAOYSA-N
MW380.51 g/mol
LogP6.03
Rot. Bonds5

About ethyl 2-(4-tert-butylanilino)-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-(4-tert-butylanilino)-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 118732512) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is ethyl 2-(4-tert-butylanilino)-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-tert-butylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID118732512
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Nameethyl 2-(4-tert-butylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(C(C)(C)C)cc2)nc1-c1ccccc1
InChIInChI=1S/C22H24N2O2S/c1-5-26-20(25)19-18(15-9-7-6-8-10-15)24-21(27-19)23-17-13-11-16(12-14-17)22(2,3)4/h6-14H,5H2,1-4H3,(H,23,24)
InChIKeyFDKXKQZLPPIBGR-UHFFFAOYSA-N
XLogP6.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-tert-butylanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-tert-butylanilino)-4-phenyl-1,3-thiazole-5-carboxylate (CID 118732512) is ethyl 2-(4-tert-butylanilino)-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-tert-butylanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-tert-butylanilino)-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc(C(C)(C)C)cc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(4-tert-butylanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is FDKXKQZLPPIBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-5-26-20(25)19-18(15-9-7-6-8-10-15)24-21(27-19)23-17-13-11-16(12-14-17)22(2,3)4/h6-14H,5H2,1-4H3,(H,23,24).
What are the key properties of ethyl 2-(4-tert-butylanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-(4-tert-butylanilino)-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 380.51 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-tert-butylanilino)-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118732512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).