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

C17H12FN5OS — CID 71529600

IUPACmethyl 9-(4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(F)cc4)c3c2s1
InChIInChI=1S/C17H12FN5OS/c1-24-15(19)17-23-12-7-6-11-13(14(12)25-17)16(21-8-20-11)22-10-4-2-9(18)3-5-10/h2-8,19H,1H3,(H,20,21,22)/b19-15-
InChIKeyKIMRTWGQATWAQF-CYVLTUHYSA-N
MW353.38 g/mol
LogP4.09
Rot. Bonds3

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

methyl 9-(4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (PubChem CID 71529600) has the molecular formula C17H12FN5OS and a molecular weight of 353.38 g/mol. Its IUPAC name is methyl 9-(4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

Molecular Properties

Compound Namemethyl 9-(4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
PubChem CID71529600
Molecular FormulaC17H12FN5OS
Molecular Weight353.38 g/mol
Exact Mass353.07
IUPAC Namemethyl 9-(4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(F)cc4)c3c2s1
InChIInChI=1S/C17H12FN5OS/c1-24-15(19)17-23-12-7-6-11-13(14(12)25-17)16(21-8-20-11)22-10-4-2-9(18)3-5-10/h2-8,19H,1H3,(H,20,21,22)/b19-15-
InChIKeyKIMRTWGQATWAQF-CYVLTUHYSA-N
XLogP4.09
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.09
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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Related Compounds

Methyl 9-((2-fluoro-4-methoxyphenyl)amino)thiazolo[5,4-f]quinazoline-2-carbimidate
CID 71529602
Methyl 9-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529609
Methyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529752
Methyl 9-(4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529599
Methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529610
Methyl 9-(2,4-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529622
Methyl 9-(4-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529770
Methyl 9-(2-bromo-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71608036
Methyl 9-(2-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 73345875
9-(4-Bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxamide
CID 71277772
Methyl 9-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529624
Methyl 9-(3-fluoro-4-hydroxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 136244455

Frequently Asked Questions

What is the IUPAC name of methyl 9-(4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The IUPAC name of methyl 9-(4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (CID 71529600) is methyl 9-(4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.
What is the SMILES notation for methyl 9-(4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The canonical SMILES for methyl 9-(4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is [H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(F)cc4)c3c2s1.
What is the InChIKey of methyl 9-(4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The InChIKey is KIMRTWGQATWAQF-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H12FN5OS/c1-24-15(19)17-23-12-7-6-11-13(14(12)25-17)16(21-8-20-11)22-10-4-2-9(18)3-5-10/h2-8,19H,1H3,(H,20,21,22)/b19-15-.
What are the key properties of methyl 9-(4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
methyl 9-(4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate has a molecular weight of 353.38 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is sourced from PubChem (CID 71529600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).