2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole

C29H21N3S — CID 145202412

IUPAC2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(C4Nc5ccccc5S4)c3)n2)cc1
InChIInChI=1S/C29H21N3S/c1-3-10-20(11-4-1)25-19-26(21-12-5-2-6-13-21)31-28(30-25)22-14-9-15-23(18-22)29-32-24-16-7-8-17-27(24)33-29/h1-19,29,32H
InChIKeyAZBGRUNKRHTBAD-UHFFFAOYSA-N
MW443.58 g/mol
LogP7.69
Rot. Bonds4

About 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole

2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole (PubChem CID 145202412) has the molecular formula C29H21N3S and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole
PubChem CID145202412
Molecular FormulaC29H21N3S
Molecular Weight443.58 g/mol
Exact Mass443.15
IUPAC Name2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(C4Nc5ccccc5S4)c3)n2)cc1
InChIInChI=1S/C29H21N3S/c1-3-10-20(11-4-1)25-19-26(21-12-5-2-6-13-21)31-28(30-25)22-14-9-15-23(18-22)29-32-24-16-7-8-17-27(24)33-29/h1-19,29,32H
InChIKeyAZBGRUNKRHTBAD-UHFFFAOYSA-N
XLogP7.69
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-phenyl-2,3-dihydro-1,3-benzothiazole
CID 92935373
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
2-[3-[4-(4-phenylbenzo[k]phenanthridin-6-yl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole
CID 163470556
9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 134365389
(2R)-2-naphthalen-1-yl-2,3-dihydro-1,3-benzothiazole
CID 102081822
9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614362
2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 145261293
2-[3-[3-[4-[3-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 145421825
2-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]-1,3-benzothiazole
CID 129361833
2,4-bis(3-phenylphenyl)-6-[3-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154614371
(2R)-2-(2-chlorophenyl)-2,3-dihydro-1,3-benzothiazole
CID 6928885
2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole
CID 167017528

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole?
The IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole (CID 145202412) is 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(C4Nc5ccccc5S4)c3)n2)cc1.
What is the InChIKey of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole?
The InChIKey is AZBGRUNKRHTBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3S/c1-3-10-20(11-4-1)25-19-26(21-12-5-2-6-13-21)31-28(30-25)22-14-9-15-23(18-22)29-32-24-16-7-8-17-27(24)33-29/h1-19,29,32H.
What are the key properties of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole?
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole has a molecular weight of 443.58 g/mol, XLogP of 7.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole is sourced from PubChem (CID 145202412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).