tert-butyl 2-[4-ethyl-3-[3-(2-hydroxyethoxy)prop-1-ynyl]cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-4-carboxylate

C22H27NO4S — CID 123472796

IUPACtert-butyl 2-[4-ethyl-3-[3-(2-hydroxyethoxy)prop-1-ynyl]cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCC1=C(C#CCOCCO)C=C(c2nc(C(=O)OC(C)(C)C)cs2)C=CC1
InChIInChI=1S/C22H27NO4S/c1-5-16-8-6-9-18(14-17(16)10-7-12-26-13-11-24)20-23-19(15-28-20)21(25)27-22(2,3)4/h6,9,14-15,24H,5,8,11-13H2,1-4H3
InChIKeyYHRMROODSMNSGO-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.16
Rot. Bonds6

About tert-butyl 2-[4-ethyl-3-[3-(2-hydroxyethoxy)prop-1-ynyl]cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-4-carboxylate

tert-butyl 2-[4-ethyl-3-[3-(2-hydroxyethoxy)prop-1-ynyl]cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 123472796) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is tert-butyl 2-[4-ethyl-3-[3-(2-hydroxyethoxy)prop-1-ynyl]cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-ethyl-3-[3-(2-hydroxyethoxy)prop-1-ynyl]cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID123472796
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Nametert-butyl 2-[4-ethyl-3-[3-(2-hydroxyethoxy)prop-1-ynyl]cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCC1=C(C#CCOCCO)C=C(c2nc(C(=O)OC(C)(C)C)cs2)C=CC1
InChIInChI=1S/C22H27NO4S/c1-5-16-8-6-9-18(14-17(16)10-7-12-26-13-11-24)20-23-19(15-28-20)21(25)27-22(2,3)4/h6,9,14-15,24H,5,8,11-13H2,1-4H3
InChIKeyYHRMROODSMNSGO-UHFFFAOYSA-N
XLogP4.16
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-ethyl-3-[3-(2-hydroxyethoxy)prop-1-ynyl]cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 2-[4-ethyl-3-[3-(2-hydroxyethoxy)prop-1-ynyl]cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-4-carboxylate (CID 123472796) is tert-butyl 2-[4-ethyl-3-[3-(2-hydroxyethoxy)prop-1-ynyl]cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-ethyl-3-[3-(2-hydroxyethoxy)prop-1-ynyl]cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-[4-ethyl-3-[3-(2-hydroxyethoxy)prop-1-ynyl]cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-4-carboxylate is CCC1=C(C#CCOCCO)C=C(c2nc(C(=O)OC(C)(C)C)cs2)C=CC1.
What is the InChIKey of tert-butyl 2-[4-ethyl-3-[3-(2-hydroxyethoxy)prop-1-ynyl]cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is YHRMROODSMNSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-5-16-8-6-9-18(14-17(16)10-7-12-26-13-11-24)20-23-19(15-28-20)21(25)27-22(2,3)4/h6,9,14-15,24H,5,8,11-13H2,1-4H3.
What are the key properties of tert-butyl 2-[4-ethyl-3-[3-(2-hydroxyethoxy)prop-1-ynyl]cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-4-carboxylate?
tert-butyl 2-[4-ethyl-3-[3-(2-hydroxyethoxy)prop-1-ynyl]cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-ethyl-3-[3-(2-hydroxyethoxy)prop-1-ynyl]cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 123472796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).