[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate

C27H16N2O2S — CID 3577359

IUPAC[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate
SMILESN#CC(=Cc1ccc(OC(=O)c2cccc3ccccc23)cc1)c1nc2ccccc2s1
InChIInChI=1S/C27H16N2O2S/c28-17-20(26-29-24-10-3-4-11-25(24)32-26)16-18-12-14-21(15-13-18)31-27(30)23-9-5-7-19-6-1-2-8-22(19)23/h1-16H
InChIKeyGNMKKDTYKYIZFI-UHFFFAOYSA-N
MW432.50 g/mol
LogP6.73
Rot. Bonds4

About [4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate

[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate (PubChem CID 3577359) has the molecular formula C27H16N2O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is [4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate
PubChem CID3577359
Molecular FormulaC27H16N2O2S
Molecular Weight432.50 g/mol
Exact Mass432.09
IUPAC Name[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate
SMILESN#CC(=Cc1ccc(OC(=O)c2cccc3ccccc23)cc1)c1nc2ccccc2s1
InChIInChI=1S/C27H16N2O2S/c28-17-20(26-29-24-10-3-4-11-25(24)32-26)16-18-12-14-21(15-13-18)31-27(30)23-9-5-7-19-6-1-2-8-22(19)23/h1-16H
InChIKeyGNMKKDTYKYIZFI-UHFFFAOYSA-N
XLogP6.73
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
CID 17385722
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-methoxybenzoate
CID 4637256
2-(1,3-benzothiazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 2904010
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 75409599
2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 4815920
[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 98141838
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5348790
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 17365782
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 6117315

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate?
The IUPAC name of [4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate (CID 3577359) is [4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate is N#CC(=Cc1ccc(OC(=O)c2cccc3ccccc23)cc1)c1nc2ccccc2s1.
What is the InChIKey of [4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate?
The InChIKey is GNMKKDTYKYIZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O2S/c28-17-20(26-29-24-10-3-4-11-25(24)32-26)16-18-12-14-21(15-13-18)31-27(30)23-9-5-7-19-6-1-2-8-22(19)23/h1-16H.
What are the key properties of [4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate?
[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 3577359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).