2-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C20H10ClFN4O2S — CID 3863454

IUPAC2-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1c(=Cc2ccc(Oc3nc(Cl)ncc3F)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C20H10ClFN4O2S/c21-19-23-10-13(22)17(25-19)28-12-7-5-11(6-8-12)9-16-18(27)26-15-4-2-1-3-14(15)24-20(26)29-16/h1-10H
InChIKeyZUYPTBHRJWVWMZ-UHFFFAOYSA-N
MW424.84 g/mol
LogP3.83
Rot. Bonds3

About 2-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 3863454) has the molecular formula C20H10ClFN4O2S and a molecular weight of 424.84 g/mol. Its IUPAC name is 2-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID3863454
Molecular FormulaC20H10ClFN4O2S
Molecular Weight424.84 g/mol
Exact Mass424.02
IUPAC Name2-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1c(=Cc2ccc(Oc3nc(Cl)ncc3F)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C20H10ClFN4O2S/c21-19-23-10-13(22)17(25-19)28-12-7-5-11(6-8-12)9-16-18(27)26-15-4-2-1-3-14(15)24-20(26)29-16/h1-10H
InChIKeyZUYPTBHRJWVWMZ-UHFFFAOYSA-N
XLogP3.83
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 3863454) is 2-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1c(=Cc2ccc(Oc3nc(Cl)ncc3F)cc2)sc2nc3ccccc3n12.
What is the InChIKey of 2-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is ZUYPTBHRJWVWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClFN4O2S/c21-19-23-10-13(22)17(25-19)28-12-7-5-11(6-8-12)9-16-18(27)26-15-4-2-1-3-14(15)24-20(26)29-16/h1-10H.
What are the key properties of 2-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 424.84 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 3863454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).