(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

C34H25ClN2O2S — CID 9497805

IUPAC(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
SMILESO=c1/c(=C\c2ccc(-c3ccc(Cl)cc3)o2)sc2n1[C@H](c1ccccc1)C1=C(N=2)/C(=C/c2ccccc2)CCC1
InChIInChI=1S/C34H25ClN2O2S/c35-26-16-14-23(15-17-26)29-19-18-27(39-29)21-30-33(38)37-32(24-10-5-2-6-11-24)28-13-7-12-25(31(28)36-34(37)40-30)20-22-8-3-1-4-9-22/h1-6,8-11,14-21,32H,7,12-13H2/b25-20+,30-21+/t32-/m1/s1
InChIKeyFLUQKIDPNRQWQA-CJFQQIECSA-N
MW561.11 g/mol
LogP7.40
Rot. Bonds4

About (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

(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 (PubChem CID 9497805) has the molecular formula C34H25ClN2O2S and a molecular weight of 561.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID9497805
Molecular FormulaC34H25ClN2O2S
Molecular Weight561.11 g/mol
Exact Mass560.13
IUPAC Name(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
SMILESO=c1/c(=C\c2ccc(-c3ccc(Cl)cc3)o2)sc2n1[C@H](c1ccccc1)C1=C(N=2)/C(=C/c2ccccc2)CCC1
InChIInChI=1S/C34H25ClN2O2S/c35-26-16-14-23(15-17-26)29-19-18-27(39-29)21-30-33(38)37-32(24-10-5-2-6-11-24)28-13-7-12-25(31(28)36-34(37)40-30)20-22-8-3-1-4-9-22/h1-6,8-11,14-21,32H,7,12-13H2/b25-20+,30-21+/t32-/m1/s1
InChIKeyFLUQKIDPNRQWQA-CJFQQIECSA-N
XLogP7.40
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.11
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,9E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 171975801
(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
(2E,9E)-2-[(4-chlorophenyl)methylidene]-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 51370495
(2E,5S,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 98420812
(2E,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 75408786
(2E,9Z)-2-[(4-chlorophenyl)methylidene]-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 75408865
11-(4-chlorophenyl)-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3489535
methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate
CID 124539269
3-[5-[(E)-[(11R)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
CID 124539259
(14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6514174
ethyl (2Z)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207432
ethyl (2Z)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207596

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1/c(=C\c2ccc(-c3ccc(Cl)cc3)o2)sc2n1[C@H](c1ccccc1)C1=C(N=2)/C(=C/c2ccccc2)CCC1.
What is the InChIKey of (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?
The InChIKey is FLUQKIDPNRQWQA-CJFQQIECSA-N. The full InChI is InChI=1S/C34H25ClN2O2S/c35-26-16-14-23(15-17-26)29-19-18-27(39-29)21-30-33(38)37-32(24-10-5-2-6-11-24)28-13-7-12-25(31(28)36-34(37)40-30)20-22-8-3-1-4-9-22/h1-6,8-11,14-21,32H,7,12-13H2/b25-20+,30-21+/t32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 561.11 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 9497805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).