8-chloro-6-(2-fluorophenyl)-2-methyl-4H-[1,3]thiazolo[5,4-d][2]benzazepine

C18H12ClFN2S — CID 12878269

IUPAC8-chloro-6-(2-fluorophenyl)-2-methyl-4H-[1,3]thiazolo[5,4-d][2]benzazepine
SMILESCc1nc2c(s1)CN=C(c1ccccc1F)c1cc(Cl)ccc1-2
InChIInChI=1S/C18H12ClFN2S/c1-10-22-18-12-7-6-11(19)8-14(12)17(21-9-16(18)23-10)13-4-2-3-5-15(13)20/h2-8H,9H2,1H3
InChIKeyXXWBGEXPZRVOQN-UHFFFAOYSA-N
MW342.83 g/mol
LogP5.26
Rot. Bonds1

About 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-[1,3]thiazolo[5,4-d][2]benzazepine

8-chloro-6-(2-fluorophenyl)-2-methyl-4H-[1,3]thiazolo[5,4-d][2]benzazepine (PubChem CID 12878269) has the molecular formula C18H12ClFN2S and a molecular weight of 342.83 g/mol. Its IUPAC name is 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-[1,3]thiazolo[5,4-d][2]benzazepine.

Molecular Properties

Compound Name8-chloro-6-(2-fluorophenyl)-2-methyl-4H-[1,3]thiazolo[5,4-d][2]benzazepine
PubChem CID12878269
Molecular FormulaC18H12ClFN2S
Molecular Weight342.83 g/mol
Exact Mass342.04
IUPAC Name8-chloro-6-(2-fluorophenyl)-2-methyl-4H-[1,3]thiazolo[5,4-d][2]benzazepine
SMILESCc1nc2c(s1)CN=C(c1ccccc1F)c1cc(Cl)ccc1-2
InChIInChI=1S/C18H12ClFN2S/c1-10-22-18-12-7-6-11(19)8-14(12)17(21-9-16(18)23-10)13-4-2-3-5-15(13)20/h2-8H,9H2,1H3
InChIKeyXXWBGEXPZRVOQN-UHFFFAOYSA-N
XLogP5.26
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.83
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-[1,3]thiazolo[5,4-d][2]benzazepine?
The IUPAC name of 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-[1,3]thiazolo[5,4-d][2]benzazepine (CID 12878269) is 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-[1,3]thiazolo[5,4-d][2]benzazepine.
What is the SMILES notation for 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-[1,3]thiazolo[5,4-d][2]benzazepine?
The canonical SMILES for 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-[1,3]thiazolo[5,4-d][2]benzazepine is Cc1nc2c(s1)CN=C(c1ccccc1F)c1cc(Cl)ccc1-2.
What is the InChIKey of 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-[1,3]thiazolo[5,4-d][2]benzazepine?
The InChIKey is XXWBGEXPZRVOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2S/c1-10-22-18-12-7-6-11(19)8-14(12)17(21-9-16(18)23-10)13-4-2-3-5-15(13)20/h2-8H,9H2,1H3.
What are the key properties of 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-[1,3]thiazolo[5,4-d][2]benzazepine?
8-chloro-6-(2-fluorophenyl)-2-methyl-4H-[1,3]thiazolo[5,4-d][2]benzazepine has a molecular weight of 342.83 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-[1,3]thiazolo[5,4-d][2]benzazepine is sourced from PubChem (CID 12878269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).