7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole

C29H21N3S — CID 153310065

IUPAC7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole
SMILESC=C/C=C\C(=C)c1nc2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2s1
InChIInChI=1S/C29H21N3S/c1-3-4-12-20(2)29-32-24-18-11-17-23(27(24)33-29)28-30-25(21-13-7-5-8-14-21)19-26(31-28)22-15-9-6-10-16-22/h3-19H,1-2H2/b12-4-
InChIKeyKJEPDBVMORQSPY-QCDXTXTGSA-N
MW443.58 g/mol
LogP7.84
Rot. Bonds6

About 7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole

7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole (PubChem CID 153310065) has the molecular formula C29H21N3S and a molecular weight of 443.58 g/mol. Its IUPAC name is 7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole
PubChem CID153310065
Molecular FormulaC29H21N3S
Molecular Weight443.58 g/mol
Exact Mass443.15
IUPAC Name7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole
SMILESC=C/C=C\C(=C)c1nc2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2s1
InChIInChI=1S/C29H21N3S/c1-3-4-12-20(2)29-32-24-18-11-17-23(27(24)33-29)28-30-25(21-13-7-5-8-14-21)19-26(31-28)22-15-9-6-10-16-22/h3-19H,1-2H2/b12-4-
InChIKeyKJEPDBVMORQSPY-QCDXTXTGSA-N
XLogP7.84
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole 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

7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole
CID 153310040
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[4-[2-[3-[2-[6-[(3Z)-hexa-1,3,5-trien-2-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 146649608
2-[4-[2-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 146384699
(2Z)-1-[6-[6-[4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]penta-2,4-dien-1-imine
CID 164817087
2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129099147
6-[4-[2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole
CID 153310061
2-[4-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 160642512
2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328889
2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
4-[2-[(3Z)-5-methyl-5-phenylhexa-1,3-dien-2-yl]phenyl]-6-phenyl-2-[2-(4-phenylphenyl)phenyl]pyrimidine
CID 145018393
2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 166656343
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328757

Frequently Asked Questions

What is the IUPAC name of 7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole?
The IUPAC name of 7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole (CID 153310065) is 7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole?
The canonical SMILES for 7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole is C=C/C=C\C(=C)c1nc2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2s1.
What is the InChIKey of 7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole?
The InChIKey is KJEPDBVMORQSPY-QCDXTXTGSA-N. The full InChI is InChI=1S/C29H21N3S/c1-3-4-12-20(2)29-32-24-18-11-17-23(27(24)33-29)28-30-25(21-13-7-5-8-14-21)19-26(31-28)22-15-9-6-10-16-22/h3-19H,1-2H2/b12-4-.
What are the key properties of 7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole?
7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole has a molecular weight of 443.58 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 153310065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).