methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate

C17H14N2O2S — CID 54237909

IUPACmethyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2sc(C=Cc3cccc(N)c3)nc2c1
InChIInChI=1S/C17H14N2O2S/c1-21-17(20)12-6-7-15-14(10-12)19-16(22-15)8-5-11-3-2-4-13(18)9-11/h2-10H,18H2,1H3
InChIKeyQNWVRQLBZMNGNX-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.84
Rot. Bonds3

About methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate

methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate (PubChem CID 54237909) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate
PubChem CID54237909
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Namemethyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2sc(C=Cc3cccc(N)c3)nc2c1
InChIInChI=1S/C17H14N2O2S/c1-21-17(20)12-6-7-15-14(10-12)19-16(22-15)8-5-11-3-2-4-13(18)9-11/h2-10H,18H2,1H3
InChIKeyQNWVRQLBZMNGNX-UHFFFAOYSA-N
XLogP3.84
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate
CID 54289030
3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 54173344
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6187294
methyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate
CID 54321718
3-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 6251725
methyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate
CID 67015928
5-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazole
CID 8831196
methyl 3-[(Z)-2-pyridin-4-ylethenyl]benzoate
CID 155479516
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368
4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid
CID 67865819
methyl 4-[(Z)-2-(3-trimethylsilylphenyl)ethenyl]benzoate
CID 124635200

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate (CID 54237909) is methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate is COC(=O)c1ccc2sc(C=Cc3cccc(N)c3)nc2c1.
What is the InChIKey of methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate?
The InChIKey is QNWVRQLBZMNGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-21-17(20)12-6-7-15-14(10-12)19-16(22-15)8-5-11-3-2-4-13(18)9-11/h2-10H,18H2,1H3.
What are the key properties of methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate?
methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate is sourced from PubChem (CID 54237909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).