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

C17H11ClFN5OS — CID 71529741

IUPACmethyl 9-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2s1
InChIInChI=1S/C17H11ClFN5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-8-2-3-10(19)9(18)6-8/h2-7,20H,1H3,(H,21,22,23)/b20-15-
InChIKeyOSVKJEBTINMXBW-HKWRFOASSA-N
MW387.83 g/mol
LogP4.75
Rot. Bonds3

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

methyl 9-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (PubChem CID 71529741) has the molecular formula C17H11ClFN5OS and a molecular weight of 387.83 g/mol. Its IUPAC name is methyl 9-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

Molecular Properties

Compound Namemethyl 9-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
PubChem CID71529741
Molecular FormulaC17H11ClFN5OS
Molecular Weight387.83 g/mol
Exact Mass387.04
IUPAC Namemethyl 9-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2s1
InChIInChI=1S/C17H11ClFN5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-8-2-3-10(19)9(18)6-8/h2-7,20H,1H3,(H,21,22,23)/b20-15-
InChIKeyOSVKJEBTINMXBW-HKWRFOASSA-N
XLogP4.75
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 54.75
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 methyl 9-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The IUPAC name of methyl 9-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (CID 71529741) is methyl 9-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.
What is the SMILES notation for methyl 9-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The canonical SMILES for methyl 9-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is [H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2s1.
What is the InChIKey of methyl 9-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The InChIKey is OSVKJEBTINMXBW-HKWRFOASSA-N. The full InChI is InChI=1S/C17H11ClFN5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-8-2-3-10(19)9(18)6-8/h2-7,20H,1H3,(H,21,22,23)/b20-15-.
What are the key properties of methyl 9-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
methyl 9-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate has a molecular weight of 387.83 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is sourced from PubChem (CID 71529741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).