(5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline

C31H28N2S — CID 98179838

IUPAC(5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
SMILESCc1ccc(C2=CSC3=NC4=C(C[C@H](C)C/C4=C/c4ccccc4)[C@@H](c4ccccc4)N23)cc1
InChIInChI=1S/C31H28N2S/c1-21-13-15-24(16-14-21)28-20-34-31-32-29-26(19-23-9-5-3-6-10-23)17-22(2)18-27(29)30(33(28)31)25-11-7-4-8-12-25/h3-16,19-20,22,30H,17-18H2,1-2H3/b26-19-/t22-,30-/m1/s1
InChIKeyZVZGFNVIKJTSFU-WUZNNXRZSA-N
MW460.65 g/mol
LogP8.22
Rot. Bonds3

About (5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline

(5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (PubChem CID 98179838) has the molecular formula C31H28N2S and a molecular weight of 460.65 g/mol. Its IUPAC name is (5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.

Molecular Properties

Compound Name(5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
PubChem CID98179838
Molecular FormulaC31H28N2S
Molecular Weight460.65 g/mol
Exact Mass460.20
IUPAC Name(5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
SMILESCc1ccc(C2=CSC3=NC4=C(C[C@H](C)C/C4=C/c4ccccc4)[C@@H](c4ccccc4)N23)cc1
InChIInChI=1S/C31H28N2S/c1-21-13-15-24(16-14-21)28-20-34-31-32-29-26(19-23-9-5-3-6-10-23)17-22(2)18-27(29)30(33(28)31)25-11-7-4-8-12-25/h3-16,19-20,22,30H,17-18H2,1-2H3/b26-19-/t22-,30-/m1/s1
InChIKeyZVZGFNVIKJTSFU-WUZNNXRZSA-N
XLogP8.22
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.65
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The IUPAC name of (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) is (5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.
What is the SMILES notation for (5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The canonical SMILES for (5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is Cc1ccc(C2=CSC3=NC4=C(C[C@H](C)C/C4=C/c4ccccc4)[C@@H](c4ccccc4)N23)cc1.
What is the InChIKey of (5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The InChIKey is ZVZGFNVIKJTSFU-WUZNNXRZSA-N. The full InChI is InChI=1S/C31H28N2S/c1-21-13-15-24(16-14-21)28-20-34-31-32-29-26(19-23-9-5-3-6-10-23)17-22(2)18-27(29)30(33(28)31)25-11-7-4-8-12-25/h3-16,19-20,22,30H,17-18H2,1-2H3/b26-19-/t22-,30-/m1/s1.
What are the key properties of (5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
(5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline has a molecular weight of 460.65 g/mol, XLogP of 8.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is sourced from PubChem (CID 98179838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).