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

C24H25N3S — CID 5466908

IUPAC(9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine;methane
SMILESC.[H]/N=C1\CSC2=NC3=C(CCC/C3=C\c3ccccc3)C(c3ccccc3)N21
InChIInChI=1S/C23H21N3S.CH4/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;1H4/b18-14+,24-20+;
InChIKeyUNXUYGHIJBOGKQ-ABSWMOCBSA-N
MW387.55 g/mol
LogP6.28
Rot. Bonds2

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

(9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine;methane (PubChem CID 5466908) has the molecular formula C24H25N3S and a molecular weight of 387.55 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;methane.

Molecular Properties

Compound Name(9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine;methane
PubChem CID5466908
Molecular FormulaC24H25N3S
Molecular Weight387.55 g/mol
Exact Mass387.18
IUPAC Name(9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine;methane
SMILESC.[H]/N=C1\CSC2=NC3=C(CCC/C3=C\c3ccccc3)C(c3ccccc3)N21
InChIInChI=1S/C23H21N3S.CH4/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;1H4/b18-14+,24-20+;
InChIKeyUNXUYGHIJBOGKQ-ABSWMOCBSA-N
XLogP6.28
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine
CID 5466909
(5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 2323604
(2E,9Z)-2-benzylidene-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 75408833
3,5-bis(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 3773605
3-(4-chlorophenyl)-5-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 4301906
(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 6512787
(13E)-13-benzylidene-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene
CID 12721877
(2E,5R,9E)-9-benzylidene-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 9497805
(5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 98179838
(9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
CID 135726778
(5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
CID 745433
(9Z)-3-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 127254625

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;methane?
The IUPAC name of (9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine;methane (CID 5466908) is (9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine;methane.
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;methane?
The canonical SMILES for (9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine;methane is C.[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;methane?
The InChIKey is UNXUYGHIJBOGKQ-ABSWMOCBSA-N. The full InChI is InChI=1S/C23H21N3S.CH4/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;1H4/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;methane?
(9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-imine;methane has a molecular weight of 387.55 g/mol, XLogP of 6.28, 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;methane is sourced from PubChem (CID 5466908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).