2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole

C32H21N3OS — CID 134223908

IUPAC2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole
SMILESc1ccc(COc2ccc(-c3ccc4ccc5cccnc5c4n3)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C32H21N3OS/c1-2-7-21(8-3-1)20-36-28-17-15-24(19-25(28)32-35-27-10-4-5-11-29(27)37-32)26-16-14-23-13-12-22-9-6-18-33-30(22)31(23)34-26/h1-19H,20H2
InChIKeyUEMBPFHKXPZCMQ-UHFFFAOYSA-N
MW495.61 g/mol
LogP8.31
Rot. Bonds5

About 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole

2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole (PubChem CID 134223908) has the molecular formula C32H21N3OS and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole
PubChem CID134223908
Molecular FormulaC32H21N3OS
Molecular Weight495.61 g/mol
Exact Mass495.14
IUPAC Name2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole
SMILESc1ccc(COc2ccc(-c3ccc4ccc5cccnc5c4n3)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C32H21N3OS/c1-2-7-21(8-3-1)20-36-28-17-15-24(19-25(28)32-35-27-10-4-5-11-29(27)37-32)26-16-14-23-13-12-22-9-6-18-33-30(22)31(23)34-26/h1-19H,20H2
InChIKeyUEMBPFHKXPZCMQ-UHFFFAOYSA-N
XLogP8.31
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(Chroman-3-yl)-6-(pyridin-4-yl)benzo[d]thiazole
CID 46879639
2-(Chroman-3-yl)-6-(2-methylpyridin-4-yl)benzo[d]thiazole
CID 46879640
2-[[4-[[3-(2-Methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole
CID 86766333
2-(9-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164618048
2-[(~{E})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazole
CID 171037375
2-(4-Phenylmethoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline
CID 134223899
7-[2-(4-Fluorophenyl)ethoxy]-2-propyl-[1,3]thiazolo[4,5-c]quinoline
CID 67392933
7-(4-Fluorobenzyloxy)-2-propylthiazolo[4,5-c]quinoline
CID 67393000
5-[6-[2-Fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]oxy-1,3-benzothiazole
CID 176274358
5-[6-[2-Fluoro-4-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]oxy-1,3-benzothiazole
CID 176274423
4-[[4-[4-(1,3-Benzothiazol-5-yloxy)quinolin-6-yl]-3-fluorophenyl]methyl]morpholine
CID 176274603
2-[4-[[4-[4-(1,3-Benzothiazol-5-yloxy)quinolin-6-yl]-3-fluorophenyl]methyl]piperazin-1-yl]ethanol
CID 176274680

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole (CID 134223908) is 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole is c1ccc(COc2ccc(-c3ccc4ccc5cccnc5c4n3)cc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole?
The InChIKey is UEMBPFHKXPZCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N3OS/c1-2-7-21(8-3-1)20-36-28-17-15-24(19-25(28)32-35-27-10-4-5-11-29(27)37-32)26-16-14-23-13-12-22-9-6-18-33-30(22)31(23)34-26/h1-19H,20H2.
What are the key properties of 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole?
2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole has a molecular weight of 495.61 g/mol, XLogP of 8.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole is sourced from PubChem (CID 134223908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).