methyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate

C33H25N3O6S — CID 138374146

IUPACmethyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C/C2C(=O)c3cc(-c4nc5ccccc5s4)ccc3OC2Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C33H25N3O6S/c1-40-32(38)19-7-12-22(13-8-19)34-18-25-29(37)24-17-21(31-36-26-5-3-4-6-28(26)43-31)11-16-27(24)42-30(25)35-23-14-9-20(10-15-23)33(39)41-2/h3-18,25,30,35H,1-2H3/b34-18+
InChIKeyNQIBQAFJGADPMX-FABQOPTDSA-N
MW591.65 g/mol
LogP6.57
Rot. Bonds7

About methyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate

methyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate (PubChem CID 138374146) has the molecular formula C33H25N3O6S and a molecular weight of 591.65 g/mol. Its IUPAC name is methyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate
PubChem CID138374146
Molecular FormulaC33H25N3O6S
Molecular Weight591.65 g/mol
Exact Mass591.15
IUPAC Namemethyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C/C2C(=O)c3cc(-c4nc5ccccc5s4)ccc3OC2Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C33H25N3O6S/c1-40-32(38)19-7-12-22(13-8-19)34-18-25-29(37)24-17-21(31-36-26-5-3-4-6-28(26)43-31)11-16-27(24)42-30(25)35-23-14-9-20(10-15-23)33(39)41-2/h3-18,25,30,35H,1-2H3/b34-18+
InChIKeyNQIBQAFJGADPMX-FABQOPTDSA-N
XLogP6.57
TPSA116.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

3-[[[2-[6-(3-Fluoro-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 68222097
5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 159636017
3-(2-Acetyl-3-oxobut-1-enyl)-6-(benzo[d]thiazol-2-yl)-4h-chromen-4-one
CID 138374050
ethyl 3-(6-(benzo[d]thiazol-2-yl)-4-oxo-4H-chromen-3-yl)-2-cyanoacrylate
CID 138374061
2-(4-Acetylphenylamino)-3-((4-acetylphenylimino)-methyl)-6-(benzo[d]thiazol-2-yl)-2,3-dihydrochromen-4-one
CID 138374142
3-(1,3-benzothiazol-2-yl)-2-(ethoxycarbonyl)-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-4H-chromen-7-olate
CID 1387638
3-(1,3-benzothiazol-2-yl)-8-[(dimethylammonio)methyl]-2-methyl-4-oxo-4H-chromen-7-olate
CID 1426994
2-[7-(8-Fluoro-5-methyl-4-oxo-2,3-dihydrochromen-6-yl)-2-[3-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 145657681
3-(benzo[d]thiazol-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl isobutyrate
CID 1328540
3-(benzo[d]thiazol-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl 4-methoxybenzoate
CID 1425041
3-(1,3-benzothiazol-2-yl)-2,8-dimethyl-4-oxo-4H-chromen-7-yl 4-methoxybenzoate
CID 1755539
3-(benzo[d]thiazol-2-yl)-6-ethyl-4-oxo-4H-chromen-7-yl 4-methoxybenzoate
CID 1909806

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate (CID 138374146) is methyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate is COC(=O)c1ccc(/N=C/C2C(=O)c3cc(-c4nc5ccccc5s4)ccc3OC2Nc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate?
The InChIKey is NQIBQAFJGADPMX-FABQOPTDSA-N. The full InChI is InChI=1S/C33H25N3O6S/c1-40-32(38)19-7-12-22(13-8-19)34-18-25-29(37)24-17-21(31-36-26-5-3-4-6-28(26)43-31)11-16-27(24)42-30(25)35-23-14-9-20(10-15-23)33(39)41-2/h3-18,25,30,35H,1-2H3/b34-18+.
What are the key properties of methyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate?
methyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate has a molecular weight of 591.65 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(1,3-benzothiazol-2-yl)-3-[(4-methoxycarbonylphenyl)iminomethyl]-4-oxo-2,3-dihydrochromen-2-yl]amino]benzoate is sourced from PubChem (CID 138374146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).