4-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-thiazol-3-one

C16H12FIN2OS — CID 18614612

IUPAC4-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-thiazol-3-one
SMILESCc1cc(I)ccc1Nc1cc(F)ccc1-c1cs[nH]c1=O
InChIInChI=1S/C16H12FIN2OS/c1-9-6-11(18)3-5-14(9)19-15-7-10(17)2-4-12(15)13-8-22-20-16(13)21/h2-8,19H,1H3,(H,20,21)
InChIKeyXCEAAXNFYQTNRX-UHFFFAOYSA-N
MW426.25 g/mol
LogP4.90
Rot. Bonds3

About 4-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-thiazol-3-one

4-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-thiazol-3-one (PubChem CID 18614612) has the molecular formula C16H12FIN2OS and a molecular weight of 426.25 g/mol. Its IUPAC name is 4-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-thiazol-3-one.

Molecular Properties

Compound Name4-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-thiazol-3-one
PubChem CID18614612
Molecular FormulaC16H12FIN2OS
Molecular Weight426.25 g/mol
Exact Mass425.97
IUPAC Name4-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-thiazol-3-one
SMILESCc1cc(I)ccc1Nc1cc(F)ccc1-c1cs[nH]c1=O
InChIInChI=1S/C16H12FIN2OS/c1-9-6-11(18)3-5-14(9)19-15-7-10(17)2-4-12(15)13-8-22-20-16(13)21/h2-8,19H,1H3,(H,20,21)
InChIKeyXCEAAXNFYQTNRX-UHFFFAOYSA-N
XLogP4.90
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-thiazol-3-one?
The IUPAC name of 4-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-thiazol-3-one (CID 18614612) is 4-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-thiazol-3-one.
What is the SMILES notation for 4-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-thiazol-3-one?
The canonical SMILES for 4-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-thiazol-3-one is Cc1cc(I)ccc1Nc1cc(F)ccc1-c1cs[nH]c1=O.
What is the InChIKey of 4-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-thiazol-3-one?
The InChIKey is XCEAAXNFYQTNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FIN2OS/c1-9-6-11(18)3-5-14(9)19-15-7-10(17)2-4-12(15)13-8-22-20-16(13)21/h2-8,19H,1H3,(H,20,21).
What are the key properties of 4-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-thiazol-3-one?
4-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-thiazol-3-one has a molecular weight of 426.25 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-thiazol-3-one is sourced from PubChem (CID 18614612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).