5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one

C15H10F2IN3OS — CID 18614560

IUPAC5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one
SMILESCc1cc(I)ccc1Nc1c(-c2n[nH]c(=O)s2)ccc(F)c1F
InChIInChI=1S/C15H10F2IN3OS/c1-7-6-8(18)2-5-11(7)19-13-9(3-4-10(16)12(13)17)14-20-21-15(22)23-14/h2-6,19H,1H3,(H,21,22)
InChIKeyICFOZMCFRHMZKD-UHFFFAOYSA-N
MW445.23 g/mol
LogP4.43
Rot. Bonds3

About 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one

5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one (PubChem CID 18614560) has the molecular formula C15H10F2IN3OS and a molecular weight of 445.23 g/mol. Its IUPAC name is 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one
PubChem CID18614560
Molecular FormulaC15H10F2IN3OS
Molecular Weight445.23 g/mol
Exact Mass444.96
IUPAC Name5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one
SMILESCc1cc(I)ccc1Nc1c(-c2n[nH]c(=O)s2)ccc(F)c1F
InChIInChI=1S/C15H10F2IN3OS/c1-7-6-8(18)2-5-11(7)19-13-9(3-4-10(16)12(13)17)14-20-21-15(22)23-14/h2-6,19H,1H3,(H,21,22)
InChIKeyICFOZMCFRHMZKD-UHFFFAOYSA-N
XLogP4.43
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.23
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one (CID 18614560) is 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one is Cc1cc(I)ccc1Nc1c(-c2n[nH]c(=O)s2)ccc(F)c1F.
What is the InChIKey of 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one?
The InChIKey is ICFOZMCFRHMZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2IN3OS/c1-7-6-8(18)2-5-11(7)19-13-9(3-4-10(16)12(13)17)14-20-21-15(22)23-14/h2-6,19H,1H3,(H,21,22).
What are the key properties of 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one?
5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one has a molecular weight of 445.23 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 18614560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).