3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline

C23H18ClF3N4S2 — CID 126676365

IUPAC3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline
SMILESCC(C)(C)c1nc(-c2cccc(NSc3c(F)cccc3F)c2F)c(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C23H18ClF3N4S2/c1-23(2,3)21-30-18(20(32-21)16-10-11-28-22(24)29-16)12-6-4-9-15(17(12)27)31-33-19-13(25)7-5-8-14(19)26/h4-11,31H,1-3H3
InChIKeyAPDFYKFNJZSLDF-UHFFFAOYSA-N
MW507.01 g/mol
LogP7.75
Rot. Bonds5

About 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline

3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline (PubChem CID 126676365) has the molecular formula C23H18ClF3N4S2 and a molecular weight of 507.01 g/mol. Its IUPAC name is 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline.

Molecular Properties

Compound Name3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline
PubChem CID126676365
Molecular FormulaC23H18ClF3N4S2
Molecular Weight507.01 g/mol
Exact Mass506.06
IUPAC Name3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline
SMILESCC(C)(C)c1nc(-c2cccc(NSc3c(F)cccc3F)c2F)c(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C23H18ClF3N4S2/c1-23(2,3)21-30-18(20(32-21)16-10-11-28-22(24)29-16)12-6-4-9-15(17(12)27)31-33-19-13(25)7-5-8-14(19)26/h4-11,31H,1-3H3
InChIKeyAPDFYKFNJZSLDF-UHFFFAOYSA-N
XLogP7.75
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline?
The IUPAC name of 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline (CID 126676365) is 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline.
What is the SMILES notation for 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline?
The canonical SMILES for 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline is CC(C)(C)c1nc(-c2cccc(NSc3c(F)cccc3F)c2F)c(-c2ccnc(Cl)n2)s1.
What is the InChIKey of 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline?
The InChIKey is APDFYKFNJZSLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4S2/c1-23(2,3)21-30-18(20(32-21)16-10-11-28-22(24)29-16)12-6-4-9-15(17(12)27)31-33-19-13(25)7-5-8-14(19)26/h4-11,31H,1-3H3.
What are the key properties of 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline?
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline has a molecular weight of 507.01 g/mol, XLogP of 7.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline is sourced from PubChem (CID 126676365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).