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

C17H11Cl2N5OS — CID 71529610

IUPACmethyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
InChIInChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)/b20-15-
InChIKeyQSGKPYRFWJINEH-HKWRFOASSA-N
MW404.28 g/mol
LogP5.26
Rot. Bonds3

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

methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (PubChem CID 71529610) has the molecular formula C17H11Cl2N5OS and a molecular weight of 404.28 g/mol. Its IUPAC name is methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

Molecular Properties

Compound Namemethyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
PubChem CID71529610
Molecular FormulaC17H11Cl2N5OS
Molecular Weight404.28 g/mol
Exact Mass403.01
IUPAC Namemethyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
InChIInChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)/b20-15-
InChIKeyQSGKPYRFWJINEH-HKWRFOASSA-N
XLogP5.26
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.28
LogP ≤ 55.26
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-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The IUPAC name of methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (CID 71529610) is methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.
What is the SMILES notation for methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The canonical SMILES for methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is [H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1.
What is the InChIKey of methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The InChIKey is QSGKPYRFWJINEH-HKWRFOASSA-N. The full InChI is InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)/b20-15-.
What are the key properties of methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate has a molecular weight of 404.28 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is sourced from PubChem (CID 71529610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).