5-[3-chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one

C16H10Cl2FN3O2S — CID 136628763

IUPAC5-[3-chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one
SMILES[H]/N=C/c1c(Nc2ccc(Oc3ccc(F)cc3Cl)c(Cl)c2)s[nH]c1=O
InChIInChI=1S/C16H10Cl2FN3O2S/c17-11-5-8(19)1-3-13(11)24-14-4-2-9(6-12(14)18)21-16-10(7-20)15(23)22-25-16/h1-7,20-21H,(H,22,23)/b20-7+
InChIKeyYFETZMLHFOKZGC-IFRROFPPSA-N
MW398.25 g/mol
LogP5.42
Rot. Bonds5

About 5-[3-chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one

5-[3-chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one (PubChem CID 136628763) has the molecular formula C16H10Cl2FN3O2S and a molecular weight of 398.25 g/mol. Its IUPAC name is 5-[3-chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[3-chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one
PubChem CID136628763
Molecular FormulaC16H10Cl2FN3O2S
Molecular Weight398.25 g/mol
Exact Mass396.99
IUPAC Name5-[3-chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one
SMILES[H]/N=C/c1c(Nc2ccc(Oc3ccc(F)cc3Cl)c(Cl)c2)s[nH]c1=O
InChIInChI=1S/C16H10Cl2FN3O2S/c17-11-5-8(19)1-3-13(11)24-14-4-2-9(6-12(14)18)21-16-10(7-20)15(23)22-25-16/h1-7,20-21H,(H,22,23)/b20-7+
InChIKeyYFETZMLHFOKZGC-IFRROFPPSA-N
XLogP5.42
TPSA77.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.25
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one?
The IUPAC name of 5-[3-chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one (CID 136628763) is 5-[3-chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one.
What is the SMILES notation for 5-[3-chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one?
The canonical SMILES for 5-[3-chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one is [H]/N=C/c1c(Nc2ccc(Oc3ccc(F)cc3Cl)c(Cl)c2)s[nH]c1=O.
What is the InChIKey of 5-[3-chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one?
The InChIKey is YFETZMLHFOKZGC-IFRROFPPSA-N. The full InChI is InChI=1S/C16H10Cl2FN3O2S/c17-11-5-8(19)1-3-13(11)24-14-4-2-9(6-12(14)18)21-16-10(7-20)15(23)22-25-16/h1-7,20-21H,(H,22,23)/b20-7+.
What are the key properties of 5-[3-chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one?
5-[3-chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one has a molecular weight of 398.25 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one is sourced from PubChem (CID 136628763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).