(9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine

C23H21N3S — CID 5466909

IUPAC(9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine
SMILES[H]/N=C1\CSC2=NC3=C(CCC/C3=C\c3ccccc3)C(c3ccccc3)N21
InChIInChI=1S/C23H21N3S/c24-20-15-27-23-25-21-18(14-16-8-3-1-4-9-16)12-7-13-19(21)22(26(20)23)17-10-5-2-6-11-17/h1-6,8-11,14,22,24H,7,12-13,15H2/b18-14+,24-20+
InChIKeyZFMXFZRSVPPFHE-PSHOMLQGSA-N
MW371.51 g/mol
LogP5.64
Rot. Bonds2

About (9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine

(9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine (PubChem CID 5466909) has the molecular formula C23H21N3S and a molecular weight of 371.51 g/mol. Its IUPAC name is (9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine.

Molecular Properties

Compound Name(9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine
PubChem CID5466909
Molecular FormulaC23H21N3S
Molecular Weight371.51 g/mol
Exact Mass371.15
IUPAC Name(9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine
SMILES[H]/N=C1\CSC2=NC3=C(CCC/C3=C\c3ccccc3)C(c3ccccc3)N21
InChIInChI=1S/C23H21N3S/c24-20-15-27-23-25-21-18(14-16-8-3-1-4-9-16)12-7-13-19(21)22(26(20)23)17-10-5-2-6-11-17/h1-6,8-11,14,22,24H,7,12-13,15H2/b18-14+,24-20+
InChIKeyZFMXFZRSVPPFHE-PSHOMLQGSA-N
XLogP5.64
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.51
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine?
The IUPAC name of (9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine (CID 5466909) is (9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine.
What is the SMILES notation for (9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine?
The canonical SMILES for (9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine is [H]/N=C1\CSC2=NC3=C(CCC/C3=C\c3ccccc3)C(c3ccccc3)N21.
What is the InChIKey of (9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine?
The InChIKey is ZFMXFZRSVPPFHE-PSHOMLQGSA-N. The full InChI is InChI=1S/C23H21N3S/c24-20-15-27-23-25-21-18(14-16-8-3-1-4-9-16)12-7-13-19(21)22(26(20)23)17-10-5-2-6-11-17/h1-6,8-11,14,22,24H,7,12-13,15H2/b18-14+,24-20+.
What are the key properties of (9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine?
(9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine has a molecular weight of 371.51 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine is sourced from PubChem (CID 5466909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).