(2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C20H14N2O2S — CID 8898926

IUPAC(2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCc1ccc2cccc(OC(=O)/C=C/c3nc4ccccc4s3)c2n1
InChIInChI=1S/C20H14N2O2S/c1-13-9-10-14-5-4-7-16(20(14)21-13)24-19(23)12-11-18-22-15-6-2-3-8-17(15)25-18/h2-12H,1H3/b12-11+
InChIKeyYQAKFGANTDDHFC-VAWYXSNFSA-N
MW346.41 g/mol
LogP4.77
Rot. Bonds3

About (2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

(2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 8898926) has the molecular formula C20H14N2O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID8898926
Molecular FormulaC20H14N2O2S
Molecular Weight346.41 g/mol
Exact Mass346.08
IUPAC Name(2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCc1ccc2cccc(OC(=O)/C=C/c3nc4ccccc4s3)c2n1
InChIInChI=1S/C20H14N2O2S/c1-13-9-10-14-5-4-7-16(20(14)21-13)24-19(23)12-11-18-22-15-6-2-3-8-17(15)25-18/h2-12H,1H3/b12-11+
InChIKeyYQAKFGANTDDHFC-VAWYXSNFSA-N
XLogP4.77
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.77
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'}

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Related Compounds

naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 16548697
(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55331940
(2-methylquinolin-8-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2713097
(4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 16551435
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907415
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907461
1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 4826534
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2439434
bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
CID 174377758
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907527
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527488
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of (2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 8898926) is (2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for (2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for (2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is Cc1ccc2cccc(OC(=O)/C=C/c3nc4ccccc4s3)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is YQAKFGANTDDHFC-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H14N2O2S/c1-13-9-10-14-5-4-7-16(20(14)21-13)24-19(23)12-11-18-22-15-6-2-3-8-17(15)25-18/h2-12H,1H3/b12-11+.
What are the key properties of (2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
(2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 346.41 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 8898926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).