3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid

C17H14N2O3S2 — CID 57106459

IUPAC3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
SMILESO=C(O)CC(C(=O)S)c1nc2cccc(Nc3ccccc3)c2s1
InChIInChI=1S/C17H14N2O3S2/c20-14(21)9-11(17(22)23)16-19-13-8-4-7-12(15(13)24-16)18-10-5-2-1-3-6-10/h1-8,11,18H,9H2,(H,20,21)(H,22,23)
InChIKeyICHSKRQBYLVVJQ-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.05
Rot. Bonds6

About 3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid

3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid (PubChem CID 57106459) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
PubChem CID57106459
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC Name3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
SMILESO=C(O)CC(C(=O)S)c1nc2cccc(Nc3ccccc3)c2s1
InChIInChI=1S/C17H14N2O3S2/c20-14(21)9-11(17(22)23)16-19-13-8-4-7-12(15(13)24-16)18-10-5-2-1-3-6-10/h1-8,11,18H,9H2,(H,20,21)(H,22,23)
InChIKeyICHSKRQBYLVVJQ-UHFFFAOYSA-N
XLogP4.05
TPSA79.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
The IUPAC name of 3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid (CID 57106459) is 3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid.
What is the SMILES notation for 3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
The canonical SMILES for 3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid is O=C(O)CC(C(=O)S)c1nc2cccc(Nc3ccccc3)c2s1.
What is the InChIKey of 3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
The InChIKey is ICHSKRQBYLVVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c20-14(21)9-11(17(22)23)16-19-13-8-4-7-12(15(13)24-16)18-10-5-2-1-3-6-10/h1-8,11,18H,9H2,(H,20,21)(H,22,23).
What are the key properties of 3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid has a molecular weight of 358.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid is sourced from PubChem (CID 57106459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).