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

C24H22N2S — CID 56969024

IUPAC(9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
SMILESCC1=CSC2=NC3=C(CCC/C3=C\c3ccccc3)C(c3ccccc3)N12
InChIInChI=1S/C24H22N2S/c1-17-16-27-24-25-22-20(15-18-9-4-2-5-10-18)13-8-14-21(22)23(26(17)24)19-11-6-3-7-12-19/h2-7,9-12,15-16,23H,8,13-14H2,1H3/b20-15+
InChIKeyXWGRXQHTTFBINK-HMMYKYKNSA-N
MW370.52 g/mol
LogP6.53
Rot. Bonds2

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

(9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (PubChem CID 56969024) has the molecular formula C24H22N2S and a molecular weight of 370.52 g/mol. Its IUPAC name is (9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.

Molecular Properties

Compound Name(9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
PubChem CID56969024
Molecular FormulaC24H22N2S
Molecular Weight370.52 g/mol
Exact Mass370.15
IUPAC Name(9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
SMILESCC1=CSC2=NC3=C(CCC/C3=C\c3ccccc3)C(c3ccccc3)N12
InChIInChI=1S/C24H22N2S/c1-17-16-27-24-25-22-20(15-18-9-4-2-5-10-18)13-8-14-21(22)23(26(17)24)19-11-6-3-7-12-19/h2-7,9-12,15-16,23H,8,13-14H2,1H3/b20-15+
InChIKeyXWGRXQHTTFBINK-HMMYKYKNSA-N
XLogP6.53
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The IUPAC name of (9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (CID 56969024) is (9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.
What is the SMILES notation for (9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The canonical SMILES for (9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is CC1=CSC2=NC3=C(CCC/C3=C\c3ccccc3)C(c3ccccc3)N12.
What is the InChIKey of (9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The InChIKey is XWGRXQHTTFBINK-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H22N2S/c1-17-16-27-24-25-22-20(15-18-9-4-2-5-10-18)13-8-14-21(22)23(26(17)24)19-11-6-3-7-12-19/h2-7,9-12,15-16,23H,8,13-14H2,1H3/b20-15+.
What are the key properties of (9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
(9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline has a molecular weight of 370.52 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is sourced from PubChem (CID 56969024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).