7-[(5-chloro-2-fluoroanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H12ClFN4OS — CID 47014016

IUPAC7-[(5-chloro-2-fluoroanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CNc3cc(Cl)ccc3F)nc2s1
InChIInChI=1S/C14H12ClFN4OS/c1-2-12-19-20-13(21)6-9(18-14(20)22-12)7-17-11-5-8(15)3-4-10(11)16/h3-6,17H,2,7H2,1H3
InChIKeyURSPRKAKFAERBN-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.12
Rot. Bonds4

About 7-[(5-chloro-2-fluoroanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(5-chloro-2-fluoroanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47014016) has the molecular formula C14H12ClFN4OS and a molecular weight of 338.80 g/mol. Its IUPAC name is 7-[(5-chloro-2-fluoroanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(5-chloro-2-fluoroanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID47014016
Molecular FormulaC14H12ClFN4OS
Molecular Weight338.80 g/mol
Exact Mass338.04
IUPAC Name7-[(5-chloro-2-fluoroanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CNc3cc(Cl)ccc3F)nc2s1
InChIInChI=1S/C14H12ClFN4OS/c1-2-12-19-20-13(21)6-9(18-14(20)22-12)7-17-11-5-8(15)3-4-10(11)16/h3-6,17H,2,7H2,1H3
InChIKeyURSPRKAKFAERBN-UHFFFAOYSA-N
XLogP3.12
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-fluoroanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(5-chloro-2-fluoroanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 47014016) is 7-[(5-chloro-2-fluoroanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(5-chloro-2-fluoroanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(5-chloro-2-fluoroanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CNc3cc(Cl)ccc3F)nc2s1.
What is the InChIKey of 7-[(5-chloro-2-fluoroanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is URSPRKAKFAERBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4OS/c1-2-12-19-20-13(21)6-9(18-14(20)22-12)7-17-11-5-8(15)3-4-10(11)16/h3-6,17H,2,7H2,1H3.
What are the key properties of 7-[(5-chloro-2-fluoroanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(5-chloro-2-fluoroanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 338.80 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-2-fluoroanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47014016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).