tert-butyl 3-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylideneamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]imidazolidine-1-carboxylate

C25H30ClN5O4S — CID 123955186

IUPACtert-butyl 3-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylideneamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]imidazolidine-1-carboxylate
SMILESCC(C)=Nc1nc(-c2cc(=O)c3ccc(OCCN4CCN(C(=O)OC(C)(C)C)C4)c(Cl)c3[nH]2)cs1
InChIInChI=1S/C25H30ClN5O4S/c1-15(2)27-23-29-18(13-36-23)17-12-19(32)16-6-7-20(21(26)22(16)28-17)34-11-10-30-8-9-31(14-30)24(33)35-25(3,4)5/h6-7,12-13H,8-11,14H2,1-5H3,(H,28,32)
InChIKeyJSNONUDWINUPEV-UHFFFAOYSA-N
MW532.07 g/mol
LogP5.31
Rot. Bonds6

About tert-butyl 3-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylideneamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]imidazolidine-1-carboxylate

tert-butyl 3-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylideneamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]imidazolidine-1-carboxylate (PubChem CID 123955186) has the molecular formula C25H30ClN5O4S and a molecular weight of 532.07 g/mol. Its IUPAC name is tert-butyl 3-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylideneamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]imidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylideneamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]imidazolidine-1-carboxylate
PubChem CID123955186
Molecular FormulaC25H30ClN5O4S
Molecular Weight532.07 g/mol
Exact Mass531.17
IUPAC Nametert-butyl 3-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylideneamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]imidazolidine-1-carboxylate
SMILESCC(C)=Nc1nc(-c2cc(=O)c3ccc(OCCN4CCN(C(=O)OC(C)(C)C)C4)c(Cl)c3[nH]2)cs1
InChIInChI=1S/C25H30ClN5O4S/c1-15(2)27-23-29-18(13-36-23)17-12-19(32)16-6-7-20(21(26)22(16)28-17)34-11-10-30-8-9-31(14-30)24(33)35-25(3,4)5/h6-7,12-13H,8-11,14H2,1-5H3,(H,28,32)
InChIKeyJSNONUDWINUPEV-UHFFFAOYSA-N
XLogP5.31
TPSA100.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.07
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylideneamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]imidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylideneamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]imidazolidine-1-carboxylate (CID 123955186) is tert-butyl 3-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylideneamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]imidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylideneamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]imidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylideneamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]imidazolidine-1-carboxylate is CC(C)=Nc1nc(-c2cc(=O)c3ccc(OCCN4CCN(C(=O)OC(C)(C)C)C4)c(Cl)c3[nH]2)cs1.
What is the InChIKey of tert-butyl 3-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylideneamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]imidazolidine-1-carboxylate?
The InChIKey is JSNONUDWINUPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4S/c1-15(2)27-23-29-18(13-36-23)17-12-19(32)16-6-7-20(21(26)22(16)28-17)34-11-10-30-8-9-31(14-30)24(33)35-25(3,4)5/h6-7,12-13H,8-11,14H2,1-5H3,(H,28,32).
What are the key properties of tert-butyl 3-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylideneamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]imidazolidine-1-carboxylate?
tert-butyl 3-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylideneamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]imidazolidine-1-carboxylate has a molecular weight of 532.07 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[8-chloro-4-oxo-2-[2-(propan-2-ylideneamino)-1,3-thiazol-4-yl]-1H-quinolin-7-yl]oxy]ethyl]imidazolidine-1-carboxylate is sourced from PubChem (CID 123955186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).