[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine

C72H52N2O2S — CID 162099601

IUPAC[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine
SMILESC=C(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.C=Cc1ccc(C#Cc2ccc3ccccc3c2)cc1.C=Cc1ccc(C#Cc2cccc3ccccc23)cc1.C=Cc1ccc(C#Cc2cccnc2)cc1
InChIInChI=1S/2C20H14.C17H13NO2S.C15H11N/c1-2-16-10-12-17(13-11-16)14-15-19-8-5-7-18-6-3-4-9-20(18)19;1-2-16-7-9-17(10-8-16)11-12-18-13-14-19-5-3-4-6-20(19)15-18;1-11(2)17(19)20-14-9-5-3-7-12(14)16-18-13-8-4-6-10-15(13)21-16;1-2-13-5-7-14(8-6-13)9-10-15-4-3-11-16-12-15/h2-13H,1H2;2-10,13-15H,1H2;3-10H,1H2,2H3;2-8,11-12H,1H2
InChIKeyZERXKWUCSGMPKU-UHFFFAOYSA-N
MW1009.29 g/mol
LogP17.33
Rot. Bonds6

About [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine

[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine (PubChem CID 162099601) has the molecular formula C72H52N2O2S and a molecular weight of 1009.29 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine
PubChem CID162099601
Molecular FormulaC72H52N2O2S
Molecular Weight1009.29 g/mol
Exact Mass1008.37
IUPAC Name[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine
SMILESC=C(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.C=Cc1ccc(C#Cc2ccc3ccccc3c2)cc1.C=Cc1ccc(C#Cc2cccc3ccccc23)cc1.C=Cc1ccc(C#Cc2cccnc2)cc1
InChIInChI=1S/2C20H14.C17H13NO2S.C15H11N/c1-2-16-10-12-17(13-11-16)14-15-19-8-5-7-18-6-3-4-9-20(18)19;1-2-16-7-9-17(10-8-16)11-12-18-13-14-19-5-3-4-6-20(19)15-18;1-11(2)17(19)20-14-9-5-3-7-12(14)16-18-13-8-4-6-10-15(13)21-16;1-2-13-5-7-14(8-6-13)9-10-15-4-3-11-16-12-15/h2-13H,1H2;2-10,13-15H,1H2;3-10H,1H2,2H3;2-8,11-12H,1H2
InChIKeyZERXKWUCSGMPKU-UHFFFAOYSA-N
XLogP17.33
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.29
LogP ≤ 517.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine 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

3-(1,3-Benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one
CID 54583338
3-[5-(1,3-benzothiazol-2-yl)-4-[2-oxo-7-[4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]anilino]chromen-3-yl]-2-pyridin-2-ylphenyl]-7-[4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]anilino]chromen-2-one
CID 57796584
2-[6-[6-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole
CID 146335079
2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate
CID 153465497
8-(1,3-Benzothiazol-2-yl)-3-methyl-4-(4-propan-2-ylphenyl)chromen-2-one
CID 164684254
8-(1,3-Benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)chromen-2-one
CID 164684622
8-(1,3-Benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one
CID 164684623
[4-[[3-(1,3-Benzothiazol-2-yl)phenyl]iminomethyl]phenyl] naphthalene-1-carboxylate
CID 4626405
3-(1,3-Benzothiazol-2-yl)-7-(diethylamino)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one
CID 20606698
3-(1,3-benzothiazol-2-yl)-9-ethyl-6,6-dimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one
CID 54001763
3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one
CID 54253226
2-[4-(10-Naphthalen-2-ylbenzo[g]isoquinolin-5-yl)oxyphenyl]-1,3-benzothiazole
CID 57912665

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine (CID 162099601) is [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine is C=C(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.C=Cc1ccc(C#Cc2ccc3ccccc3c2)cc1.C=Cc1ccc(C#Cc2cccc3ccccc23)cc1.C=Cc1ccc(C#Cc2cccnc2)cc1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine?
The InChIKey is ZERXKWUCSGMPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H14.C17H13NO2S.C15H11N/c1-2-16-10-12-17(13-11-16)14-15-19-8-5-7-18-6-3-4-9-20(18)19;1-2-16-7-9-17(10-8-16)11-12-18-13-14-19-5-3-4-6-20(19)15-18;1-11(2)17(19)20-14-9-5-3-7-12(14)16-18-13-8-4-6-10-15(13)21-16;1-2-13-5-7-14(8-6-13)9-10-15-4-3-11-16-12-15/h2-13H,1H2;2-10,13-15H,1H2;3-10H,1H2,2H3;2-8,11-12H,1H2.
What are the key properties of [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine?
[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine has a molecular weight of 1009.29 g/mol, XLogP of 17.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylprop-2-enoate;1-[2-(4-ethenylphenyl)ethynyl]naphthalene;2-[2-(4-ethenylphenyl)ethynyl]naphthalene;3-[2-(4-ethenylphenyl)ethynyl]pyridine is sourced from PubChem (CID 162099601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).