3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline

C23H17ClF3N5OS2 — CID 143891451

IUPAC3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline
SMILESFc1ccc(F)c(SNc2cccc(-c3nc(N4CCOCC4)sc3-c3ccnc(Cl)n3)c2F)c1
InChIInChI=1S/C23H17ClF3N5OS2/c24-22-28-7-6-17(29-22)21-20(30-23(34-21)32-8-10-33-11-9-32)14-2-1-3-16(19(14)27)31-35-18-12-13(25)4-5-15(18)26/h1-7,12,31H,8-11H2
InChIKeyMXONCMFKTVAWAL-UHFFFAOYSA-N
MW536.00 g/mol
LogP6.29
Rot. Bonds6

About 3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline

3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline (PubChem CID 143891451) has the molecular formula C23H17ClF3N5OS2 and a molecular weight of 536.00 g/mol. Its IUPAC name is 3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline.

Molecular Properties

Compound Name3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline
PubChem CID143891451
Molecular FormulaC23H17ClF3N5OS2
Molecular Weight536.00 g/mol
Exact Mass535.05
IUPAC Name3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline
SMILESFc1ccc(F)c(SNc2cccc(-c3nc(N4CCOCC4)sc3-c3ccnc(Cl)n3)c2F)c1
InChIInChI=1S/C23H17ClF3N5OS2/c24-22-28-7-6-17(29-22)21-20(30-23(34-21)32-8-10-33-11-9-32)14-2-1-3-16(19(14)27)31-35-18-12-13(25)4-5-15(18)26/h1-7,12,31H,8-11H2
InChIKeyMXONCMFKTVAWAL-UHFFFAOYSA-N
XLogP6.29
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.00
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-fluoro-3-(furan-2-ylsulfanylamino)phenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 143891441
1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 87304520
N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide
CID 143891595
2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58345872
4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine
CID 58345876
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline
CID 126676365
N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078383
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline
CID 172569923
2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
CID 143891496
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]furan-3-sulfonamide;N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;4-[4-[2-chloro-3-[(2,5-difluorophenyl)sulfonylmethyl]phenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;4-[4-[2-chloro-3-(furan-2-ylsulfonylmethyl)phenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 159646995
2,6-difluoro-N-[2-fluoro-5-[2-morpholin-4-yl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58575912
N-[3-[2-bromo-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570310

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline?
The IUPAC name of 3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline (CID 143891451) is 3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline.
What is the SMILES notation for 3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline?
The canonical SMILES for 3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline is Fc1ccc(F)c(SNc2cccc(-c3nc(N4CCOCC4)sc3-c3ccnc(Cl)n3)c2F)c1.
What is the InChIKey of 3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline?
The InChIKey is MXONCMFKTVAWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5OS2/c24-22-28-7-6-17(29-22)21-20(30-23(34-21)32-8-10-33-11-9-32)14-2-1-3-16(19(14)27)31-35-18-12-13(25)4-5-15(18)26/h1-7,12,31H,8-11H2.
What are the key properties of 3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline?
3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline has a molecular weight of 536.00 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline is sourced from PubChem (CID 143891451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).