4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid

C19H14N2O3S — CID 67865819

IUPAC4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1cccc(C=Cc2nc3ccccc3s2)c1
InChIInChI=1S/C19H14N2O3S/c22-17(9-11-19(23)24)20-14-5-3-4-13(12-14)8-10-18-21-15-6-1-2-7-16(15)25-18/h1-12H,(H,20,22)(H,23,24)
InChIKeyWGPICJXOYMUOTE-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.05
Rot. Bonds5

About 4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid

4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 67865819) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid
PubChem CID67865819
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1cccc(C=Cc2nc3ccccc3s2)c1
InChIInChI=1S/C19H14N2O3S/c22-17(9-11-19(23)24)20-14-5-3-4-13(12-14)8-10-18-21-15-6-1-2-7-16(15)25-18/h1-12H,(H,20,22)(H,23,24)
InChIKeyWGPICJXOYMUOTE-UHFFFAOYSA-N
XLogP4.05
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 139681270
2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid
CID 139681269
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]prop-2-enamide
CID 75375301
(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide
CID 55784269
(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7732271
3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4805924
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide
CID 55888506
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 55363488
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
2-chloro-N-[3-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide
CID 27113677

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid (CID 67865819) is 4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1cccc(C=Cc2nc3ccccc3s2)c1.
What is the InChIKey of 4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is WGPICJXOYMUOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c22-17(9-11-19(23)24)20-14-5-3-4-13(12-14)8-10-18-21-15-6-1-2-7-16(15)25-18/h1-12H,(H,20,22)(H,23,24).
What are the key properties of 4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid?
4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 350.40 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 67865819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).