(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide

About (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide

(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide (PubChem CID 168966826) has the molecular formula C18H11ClF5N5O2S2 and a molecular weight of 523.90 g/mol. Its IUPAC name is (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide.

Molecular Properties

Compound Name	(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide
PubChem CID	168966826
Molecular Formula	C18H11ClF5N5O2S2
Molecular Weight	523.90 g/mol
Exact Mass	523.00
IUPAC Name	(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide
SMILES	CN(C(=O)[C@@H]1CNC(=O)N1c1cc(SC(F)(F)F)c2ncsc2n1)c1ccc(F)c(Cl)c1F
InChI	InChI=1S/C18H11ClF5N5O2S2/c1-28(8-3-2-7(20)12(19)13(8)21)16(30)9-5-25-17(31)29(9)11-4-10(33-18(22,23)24)14-15(27-11)32-6-26-14/h2-4,6,9H,5H2,1H3,(H,25,31)/t9-/m0/s1
InChIKey	YIBSLUNPXROELC-VIFPVBQESA-N
XLogP	4.80
TPSA	78.43 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.90
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide?

The IUPAC name of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide (CID 168966826) is (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide.

What is the SMILES notation for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide?

The canonical SMILES for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide is CN(C(=O)[C@@H]1CNC(=O)N1c1cc(SC(F)(F)F)c2ncsc2n1)c1ccc(F)c(Cl)c1F.

What is the InChIKey of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide?

The InChIKey is YIBSLUNPXROELC-VIFPVBQESA-N. The full InChI is InChI=1S/C18H11ClF5N5O2S2/c1-28(8-3-2-7(20)12(19)13(8)21)16(30)9-5-25-17(31)29(9)11-4-10(33-18(22,23)24)14-15(27-11)32-6-26-14/h2-4,6,9H,5H2,1H3,(H,25,31)/t9-/m0/s1.

What are the key properties of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide?

(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide has a molecular weight of 523.90 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethylsulfanyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide is sourced from PubChem (CID 168966826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).