2-[[4-[2-[[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C19H18ClFN4O2S2 — CID 59759047

IUPAC2-[[4-[2-[[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCNc2ncc(-c3ccc(F)c(Cl)c3)cn2)cs1)C(=O)O
InChIInChI=1S/C19H18ClFN4O2S2/c1-19(2,16(26)27)29-18-25-13(10-28-18)5-6-22-17-23-8-12(9-24-17)11-3-4-15(21)14(20)7-11/h3-4,7-10H,5-6H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyJPNPEZLVESLVCH-UHFFFAOYSA-N
MW452.96 g/mol
LogP5.00
Rot. Bonds8

About 2-[[4-[2-[[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759047) has the molecular formula C19H18ClFN4O2S2 and a molecular weight of 452.96 g/mol. Its IUPAC name is 2-[[4-[2-[[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59759047
Molecular FormulaC19H18ClFN4O2S2
Molecular Weight452.96 g/mol
Exact Mass452.05
IUPAC Name2-[[4-[2-[[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCNc2ncc(-c3ccc(F)c(Cl)c3)cn2)cs1)C(=O)O
InChIInChI=1S/C19H18ClFN4O2S2/c1-19(2,16(26)27)29-18-25-13(10-28-18)5-6-22-17-23-8-12(9-24-17)11-3-4-15(21)14(20)7-11/h3-4,7-10H,5-6H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyJPNPEZLVESLVCH-UHFFFAOYSA-N
XLogP5.00
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759047) is 2-[[4-[2-[[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(CCNc2ncc(-c3ccc(F)c(Cl)c3)cn2)cs1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is JPNPEZLVESLVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2S2/c1-19(2,16(26)27)29-18-25-13(10-28-18)5-6-22-17-23-8-12(9-24-17)11-3-4-15(21)14(20)7-11/h3-4,7-10H,5-6H2,1-2H3,(H,26,27)(H,22,23,24).
What are the key properties of 2-[[4-[2-[[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 452.96 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).