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

C21H21N5OS — CID 71529612

IUPACmethyl 9-(4-tert-butylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(C(C)(C)C)cc4)c3c2s1
InChIInChI=1S/C21H21N5OS/c1-21(2,3)12-5-7-13(8-6-12)25-19-16-14(23-11-24-19)9-10-15-17(16)28-20(26-15)18(22)27-4/h5-11,22H,1-4H3,(H,23,24,25)/b22-18-
InChIKeyOCVVFPATGNRPNO-PYCFMQQDSA-N
MW391.50 g/mol
LogP5.25
Rot. Bonds3

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

methyl 9-(4-tert-butylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (PubChem CID 71529612) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is methyl 9-(4-tert-butylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

Molecular Properties

Compound Namemethyl 9-(4-tert-butylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
PubChem CID71529612
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Namemethyl 9-(4-tert-butylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(C(C)(C)C)cc4)c3c2s1
InChIInChI=1S/C21H21N5OS/c1-21(2,3)12-5-7-13(8-6-12)25-19-16-14(23-11-24-19)9-10-15-17(16)28-20(26-15)18(22)27-4/h5-11,22H,1-4H3,(H,23,24,25)/b22-18-
InChIKeyOCVVFPATGNRPNO-PYCFMQQDSA-N
XLogP5.25
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.25
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-tert-butylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The IUPAC name of methyl 9-(4-tert-butylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (CID 71529612) is methyl 9-(4-tert-butylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.
What is the SMILES notation for methyl 9-(4-tert-butylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The canonical SMILES for methyl 9-(4-tert-butylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is [H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(C(C)(C)C)cc4)c3c2s1.
What is the InChIKey of methyl 9-(4-tert-butylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The InChIKey is OCVVFPATGNRPNO-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-21(2,3)12-5-7-13(8-6-12)25-19-16-14(23-11-24-19)9-10-15-17(16)28-20(26-15)18(22)27-4/h5-11,22H,1-4H3,(H,23,24,25)/b22-18-.
What are the key properties of methyl 9-(4-tert-butylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
methyl 9-(4-tert-butylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate has a molecular weight of 391.50 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(4-tert-butylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is sourced from PubChem (CID 71529612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).