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

C31H20N2O2S — CID 4626405

IUPAC[4-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl] naphthalene-1-carboxylate
SMILESO=C(Oc1ccc(/C=N/c2cccc(-c3nc4ccccc4s3)c2)cc1)c1cccc2ccccc12
InChIInChI=1S/C31H20N2O2S/c34-31(27-12-6-8-22-7-1-2-11-26(22)27)35-25-17-15-21(16-18-25)20-32-24-10-5-9-23(19-24)30-33-28-13-3-4-14-29(28)36-30/h1-20H/b32-20+
InChIKeyWJWOEFQKUGZYIB-UZWMFBFFSA-N
MW484.58 g/mol
LogP8.09
Rot. Bonds5

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

[4-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl] naphthalene-1-carboxylate (PubChem CID 4626405) has the molecular formula C31H20N2O2S and a molecular weight of 484.58 g/mol. Its IUPAC name is [4-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl] naphthalene-1-carboxylate
PubChem CID4626405
Molecular FormulaC31H20N2O2S
Molecular Weight484.58 g/mol
Exact Mass484.12
IUPAC Name[4-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl] naphthalene-1-carboxylate
SMILESO=C(Oc1ccc(/C=N/c2cccc(-c3nc4ccccc4s3)c2)cc1)c1cccc2ccccc12
InChIInChI=1S/C31H20N2O2S/c34-31(27-12-6-8-22-7-1-2-11-26(22)27)35-25-17-15-21(16-18-25)20-32-24-10-5-9-23(19-24)30-33-28-13-3-4-14-29(28)36-30/h1-20H/b32-20+
InChIKeyWJWOEFQKUGZYIB-UZWMFBFFSA-N
XLogP8.09
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl] naphthalene-1-carboxylate 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-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate
CID 57391593
(4-Acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate
CID 2400086
Benzoic acid 2-benzothiazol-2-yl-4-benzoylamino-phenyl ester
CID 3120640
3-(1,3-benzothiazol-2-yl)-6-methyl-2H-chromen-2-one
CID 3611079
3-(1,3-benzothiazol-2-yl)-8-(prop-2-en-1-yl)-2H-chromen-2-one
CID 4132232
2-(1,3-benzothiazol-2-yl)-3H-benzo[f]chromen-3-one
CID 395991
4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl 3-iodobenzoate
CID 1725830
4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl 4-methylbenzoate
CID 1725831
2-(Dibenzo[b,d]furan-2-yl)benzo[d]thiazole
CID 2324946
(E)-4-(2-(benzo[d]thiazol-2-yl)-2-cyanovinyl)phenyl 3-oxo-3H-benzo[f]chromene-2-carboxylate
CID 6019973
4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl 2-fluorobenzoate
CID 1725811
3-[4-[6-(3-Fluoro-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid
CID 58470204

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl] naphthalene-1-carboxylate?
The IUPAC name of [4-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl] naphthalene-1-carboxylate (CID 4626405) is [4-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl] naphthalene-1-carboxylate is O=C(Oc1ccc(/C=N/c2cccc(-c3nc4ccccc4s3)c2)cc1)c1cccc2ccccc12.
What is the InChIKey of [4-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl] naphthalene-1-carboxylate?
The InChIKey is WJWOEFQKUGZYIB-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H20N2O2S/c34-31(27-12-6-8-22-7-1-2-11-26(22)27)35-25-17-15-21(16-18-25)20-32-24-10-5-9-23(19-24)30-33-28-13-3-4-14-29(28)36-30/h1-20H/b32-20+.
What are the key properties of [4-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl] naphthalene-1-carboxylate?
[4-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 8.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 4626405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).