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

C17H12N2O3S — CID 71712316

IUPAC(E)-4-[3-(1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C17H12N2O3S/c20-15(8-9-16(21)22)18-12-5-3-4-11(10-12)17-19-13-6-1-2-7-14(13)23-17/h1-10H,(H,18,20)(H,21,22)/b9-8+
InChIKeyTXAVWJPQLQFEGD-CMDGGOBGSA-N
MW324.36 g/mol
LogP3.54
Rot. Bonds4

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

(E)-4-[3-(1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid (PubChem CID 71712316) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is (E)-4-[3-(1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
PubChem CID71712316
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name(E)-4-[3-(1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C17H12N2O3S/c20-15(8-9-16(21)22)18-12-5-3-4-11(10-12)17-19-13-6-1-2-7-14(13)23-17/h1-10H,(H,18,20)(H,21,22)/b9-8+
InChIKeyTXAVWJPQLQFEGD-CMDGGOBGSA-N
XLogP3.54
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid (CID 71712316) is (E)-4-[3-(1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of (E)-4-[3-(1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is TXAVWJPQLQFEGD-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H12N2O3S/c20-15(8-9-16(21)22)18-12-5-3-4-11(10-12)17-19-13-6-1-2-7-14(13)23-17/h1-10H,(H,18,20)(H,21,22)/b9-8+.
What are the key properties of (E)-4-[3-(1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[3-(1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 324.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 71712316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).