(2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone

C17H12Cl2FN5OS — CID 123448232

IUPAC(2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
SMILESO=C(c1ccc(Cl)c(F)c1Cl)N1C2CCC1c1nnc(-c3cscn3)n1C2
InChIInChI=1S/C17H12Cl2FN5OS/c18-10-3-2-9(13(19)14(10)20)17(26)25-8-1-4-12(25)16-23-22-15(24(16)5-8)11-6-27-7-21-11/h2-3,6-8,12H,1,4-5H2
InChIKeyLEXDKUWFGJVJTC-UHFFFAOYSA-N
MW424.29 g/mol
LogP4.21
Rot. Bonds2

About (2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone

(2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone (PubChem CID 123448232) has the molecular formula C17H12Cl2FN5OS and a molecular weight of 424.29 g/mol. Its IUPAC name is (2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone.

Molecular Properties

Compound Name(2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
PubChem CID123448232
Molecular FormulaC17H12Cl2FN5OS
Molecular Weight424.29 g/mol
Exact Mass423.01
IUPAC Name(2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
SMILESO=C(c1ccc(Cl)c(F)c1Cl)N1C2CCC1c1nnc(-c3cscn3)n1C2
InChIInChI=1S/C17H12Cl2FN5OS/c18-10-3-2-9(13(19)14(10)20)17(26)25-8-1-4-12(25)16-23-22-15(24(16)5-8)11-6-27-7-21-11/h2-3,6-8,12H,1,4-5H2
InChIKeyLEXDKUWFGJVJTC-UHFFFAOYSA-N
XLogP4.21
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
The IUPAC name of (2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone (CID 123448232) is (2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone.
What is the SMILES notation for (2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
The canonical SMILES for (2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone is O=C(c1ccc(Cl)c(F)c1Cl)N1C2CCC1c1nnc(-c3cscn3)n1C2.
What is the InChIKey of (2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
The InChIKey is LEXDKUWFGJVJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FN5OS/c18-10-3-2-9(13(19)14(10)20)17(26)25-8-1-4-12(25)16-23-22-15(24(16)5-8)11-6-27-7-21-11/h2-3,6-8,12H,1,4-5H2.
What are the key properties of (2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
(2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone has a molecular weight of 424.29 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone is sourced from PubChem (CID 123448232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).