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

C17H12ClN5OS — CID 71529770

IUPACmethyl 9-(4-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4)c3c2s1
InChIInChI=1S/C17H12ClN5OS/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-
InChIKeyBGXZIBSLBRKDTP-CYVLTUHYSA-N
MW369.84 g/mol
LogP4.61
Rot. Bonds3

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

methyl 9-(4-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (PubChem CID 71529770) has the molecular formula C17H12ClN5OS and a molecular weight of 369.84 g/mol. Its IUPAC name is methyl 9-(4-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

Molecular Properties

Compound Namemethyl 9-(4-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
PubChem CID71529770
Molecular FormulaC17H12ClN5OS
Molecular Weight369.84 g/mol
Exact Mass369.05
IUPAC Namemethyl 9-(4-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4)c3c2s1
InChIInChI=1S/C17H12ClN5OS/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-
InChIKeyBGXZIBSLBRKDTP-CYVLTUHYSA-N
XLogP4.61
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.84
LogP ≤ 54.61
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-(4-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The IUPAC name of methyl 9-(4-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (CID 71529770) is methyl 9-(4-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.
What is the SMILES notation for methyl 9-(4-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The canonical SMILES for methyl 9-(4-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is [H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4)c3c2s1.
What is the InChIKey of methyl 9-(4-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The InChIKey is BGXZIBSLBRKDTP-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H12ClN5OS/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-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
methyl 9-(4-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate has a molecular weight of 369.84 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(4-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is sourced from PubChem (CID 71529770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).