tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate

C23H19ClF5N5O4S — CID 168966831

IUPACtert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate
SMILESCN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1c1cc(C(F)(F)F)c2ncsc2n1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C23H19ClF5N5O4S/c1-22(2,3)38-21(37)33-8-13(19(35)32(4)12-6-5-11(25)15(24)16(12)26)34(20(33)36)14-7-10(23(27,28)29)17-18(31-14)39-9-30-17/h5-7,9,13H,8H2,1-4H3/t13-/m0/s1
InChIKeyRABLSZOELFAKCB-ZDUSSCGKSA-N
MW591.95 g/mol
LogP5.85
Rot. Bonds3

About tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate

tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate (PubChem CID 168966831) has the molecular formula C23H19ClF5N5O4S and a molecular weight of 591.95 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate
PubChem CID168966831
Molecular FormulaC23H19ClF5N5O4S
Molecular Weight591.95 g/mol
Exact Mass591.08
IUPAC Nametert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate
SMILESCN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1c1cc(C(F)(F)F)c2ncsc2n1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C23H19ClF5N5O4S/c1-22(2,3)38-21(37)33-8-13(19(35)32(4)12-6-5-11(25)15(24)16(12)26)34(20(33)36)14-7-10(23(27,28)29)17-18(31-14)39-9-30-17/h5-7,9,13H,8H2,1-4H3/t13-/m0/s1
InChIKeyRABLSZOELFAKCB-ZDUSSCGKSA-N
XLogP5.85
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.95
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate (CID 168966831) is tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate is CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1c1cc(C(F)(F)F)c2ncsc2n1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate?
The InChIKey is RABLSZOELFAKCB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19ClF5N5O4S/c1-22(2,3)38-21(37)33-8-13(19(35)32(4)12-6-5-11(25)15(24)16(12)26)34(20(33)36)14-7-10(23(27,28)29)17-18(31-14)39-9-30-17/h5-7,9,13H,8H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate?
tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate has a molecular weight of 591.95 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate is sourced from PubChem (CID 168966831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).