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

C23H19ClF5N5O4S2 — CID 168966857

IUPACtert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethylsulfanyl)-[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(SC(F)(F)F)c2ncsc2n1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C23H19ClF5N5O4S2/c1-22(2,3)38-21(37)33-8-12(19(35)32(4)11-6-5-10(25)15(24)16(11)26)34(20(33)36)14-7-13(40-23(27,28)29)17-18(31-14)39-9-30-17/h5-7,9,12H,8H2,1-4H3/t12-/m0/s1
InChIKeyZNJIEUCJYAYKJB-LBPRGKRZSA-N
MW624.01 g/mol
LogP6.44
Rot. Bonds4

About tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethylsulfanyl)-[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-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate (PubChem CID 168966857) has the molecular formula C23H19ClF5N5O4S2 and a molecular weight of 624.01 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethylsulfanyl)-[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-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate
PubChem CID168966857
Molecular FormulaC23H19ClF5N5O4S2
Molecular Weight624.01 g/mol
Exact Mass623.05
IUPAC Nametert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethylsulfanyl)-[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(SC(F)(F)F)c2ncsc2n1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C23H19ClF5N5O4S2/c1-22(2,3)38-21(37)33-8-12(19(35)32(4)11-6-5-10(25)15(24)16(11)26)34(20(33)36)14-7-13(40-23(27,28)29)17-18(31-14)39-9-30-17/h5-7,9,12H,8H2,1-4H3/t12-/m0/s1
InChIKeyZNJIEUCJYAYKJB-LBPRGKRZSA-N
XLogP6.44
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.01
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(trifluoromethylsulfanyl)-[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-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate (CID 168966857) is tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethylsulfanyl)-[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-(trifluoromethylsulfanyl)-[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-(trifluoromethylsulfanyl)-[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(SC(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-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate?
The InChIKey is ZNJIEUCJYAYKJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H19ClF5N5O4S2/c1-22(2,3)38-21(37)33-8-12(19(35)32(4)11-6-5-10(25)15(24)16(11)26)34(20(33)36)14-7-13(40-23(27,28)29)17-18(31-14)39-9-30-17/h5-7,9,12H,8H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[7-(trifluoromethylsulfanyl)-[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-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate has a molecular weight of 624.01 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-1-carboxylate is sourced from PubChem (CID 168966857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).