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

C18H11ClF5N5O2S — CID 168966828

IUPAC(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide
SMILESCN(C(=O)[C@@H]1CNC(=O)N1c1cc(C(F)(F)F)c2ncsc2n1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C18H11ClF5N5O2S/c1-28(9-3-2-8(20)12(19)13(9)21)16(30)10-5-25-17(31)29(10)11-4-7(18(22,23)24)14-15(27-11)32-6-26-14/h2-4,6,10H,5H2,1H3,(H,25,31)/t10-/m0/s1
InChIKeyCONNTPUHTCPAHX-JTQLQIEISA-N
MW491.83 g/mol
LogP4.20
Rot. Bonds3

About (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)-[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-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide (PubChem CID 168966828) has the molecular formula C18H11ClF5N5O2S and a molecular weight of 491.83 g/mol. Its IUPAC name is (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)-[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-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide
PubChem CID168966828
Molecular FormulaC18H11ClF5N5O2S
Molecular Weight491.83 g/mol
Exact Mass491.02
IUPAC Name(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide
SMILESCN(C(=O)[C@@H]1CNC(=O)N1c1cc(C(F)(F)F)c2ncsc2n1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C18H11ClF5N5O2S/c1-28(9-3-2-8(20)12(19)13(9)21)16(30)10-5-25-17(31)29(10)11-4-7(18(22,23)24)14-15(27-11)32-6-26-14/h2-4,6,10H,5H2,1H3,(H,25,31)/t10-/m0/s1
InChIKeyCONNTPUHTCPAHX-JTQLQIEISA-N
XLogP4.20
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.83
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)-[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-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide (CID 168966828) is (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)-[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-(trifluoromethyl)-[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-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide is CN(C(=O)[C@@H]1CNC(=O)N1c1cc(C(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-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide?
The InChIKey is CONNTPUHTCPAHX-JTQLQIEISA-N. The full InChI is InChI=1S/C18H11ClF5N5O2S/c1-28(9-3-2-8(20)12(19)13(9)21)16(30)10-5-25-17(31)29(10)11-4-7(18(22,23)24)14-15(27-11)32-6-26-14/h2-4,6,10H,5H2,1H3,(H,25,31)/t10-/m0/s1.
What are the key properties of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)-[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-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide has a molecular weight of 491.83 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]imidazolidine-4-carboxamide is sourced from PubChem (CID 168966828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).