ethyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

C18H13BrFN5OS — CID 71529625

IUPACethyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OCC)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1
InChIInChI=1S/C18H13BrFN5OS/c1-2-26-16(21)18-25-13-6-5-12-14(15(13)27-18)17(23-8-22-12)24-11-4-3-9(19)7-10(11)20/h3-8,21H,2H2,1H3,(H,22,23,24)/b21-16-
InChIKeyXGDCSHCKBNJGMN-PGMHBOJBSA-N
MW446.31 g/mol
LogP5.25
Rot. Bonds4

About ethyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

ethyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (PubChem CID 71529625) has the molecular formula C18H13BrFN5OS and a molecular weight of 446.31 g/mol. Its IUPAC name is ethyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

Molecular Properties

Compound Nameethyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
PubChem CID71529625
Molecular FormulaC18H13BrFN5OS
Molecular Weight446.31 g/mol
Exact Mass445.00
IUPAC Nameethyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OCC)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1
InChIInChI=1S/C18H13BrFN5OS/c1-2-26-16(21)18-25-13-6-5-12-14(15(13)27-18)17(23-8-22-12)24-11-4-3-9(19)7-10(11)20/h3-8,21H,2H2,1H3,(H,22,23,24)/b21-16-
InChIKeyXGDCSHCKBNJGMN-PGMHBOJBSA-N
XLogP5.25
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.31
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The IUPAC name of ethyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (CID 71529625) is ethyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.
What is the SMILES notation for ethyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The canonical SMILES for ethyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is [H]/N=C(\OCC)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1.
What is the InChIKey of ethyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The InChIKey is XGDCSHCKBNJGMN-PGMHBOJBSA-N. The full InChI is InChI=1S/C18H13BrFN5OS/c1-2-26-16(21)18-25-13-6-5-12-14(15(13)27-18)17(23-8-22-12)24-11-4-3-9(19)7-10(11)20/h3-8,21H,2H2,1H3,(H,22,23,24)/b21-16-.
What are the key properties of ethyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
ethyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate has a molecular weight of 446.31 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is sourced from PubChem (CID 71529625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).