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

C18H12N6OS — CID 71529601

IUPACmethyl 9-(3-cyanoanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4cccc(C#N)c4)c3c2s1
InChIInChI=1S/C18H12N6OS/c1-25-16(20)18-24-13-6-5-12-14(15(13)26-18)17(22-9-21-12)23-11-4-2-3-10(7-11)8-19/h2-7,9,20H,1H3,(H,21,22,23)/b20-16-
InChIKeyZSZSXTFUWZNVBW-SILNSSARSA-N
MW360.40 g/mol
LogP3.83
Rot. Bonds3

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

methyl 9-(3-cyanoanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (PubChem CID 71529601) has the molecular formula C18H12N6OS and a molecular weight of 360.40 g/mol. Its IUPAC name is methyl 9-(3-cyanoanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

Molecular Properties

Compound Namemethyl 9-(3-cyanoanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
PubChem CID71529601
Molecular FormulaC18H12N6OS
Molecular Weight360.40 g/mol
Exact Mass360.08
IUPAC Namemethyl 9-(3-cyanoanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4cccc(C#N)c4)c3c2s1
InChIInChI=1S/C18H12N6OS/c1-25-16(20)18-24-13-6-5-12-14(15(13)26-18)17(22-9-21-12)23-11-4-2-3-10(7-11)8-19/h2-7,9,20H,1H3,(H,21,22,23)/b20-16-
InChIKeyZSZSXTFUWZNVBW-SILNSSARSA-N
XLogP3.83
TPSA107.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-cyanoanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The IUPAC name of methyl 9-(3-cyanoanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (CID 71529601) is methyl 9-(3-cyanoanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.
What is the SMILES notation for methyl 9-(3-cyanoanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The canonical SMILES for methyl 9-(3-cyanoanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is [H]/N=C(\OC)c1nc2ccc3ncnc(Nc4cccc(C#N)c4)c3c2s1.
What is the InChIKey of methyl 9-(3-cyanoanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The InChIKey is ZSZSXTFUWZNVBW-SILNSSARSA-N. The full InChI is InChI=1S/C18H12N6OS/c1-25-16(20)18-24-13-6-5-12-14(15(13)26-18)17(22-9-21-12)23-11-4-2-3-10(7-11)8-19/h2-7,9,20H,1H3,(H,21,22,23)/b20-16-.
What are the key properties of methyl 9-(3-cyanoanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
methyl 9-(3-cyanoanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate has a molecular weight of 360.40 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(3-cyanoanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is sourced from PubChem (CID 71529601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).