2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid

C17H14N2O3S2 — CID 2738355

IUPAC2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H14N2O3S2/c20-15(9-23-10-16(21)22)18-12-7-5-11(6-8-12)17-19-13-3-1-2-4-14(13)24-17/h1-8H,9-10H2,(H,18,20)(H,21,22)
InChIKeyTUELXDWAUCCNCG-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.72
Rot. Bonds6

About 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2738355) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2738355
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC Name2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H14N2O3S2/c20-15(9-23-10-16(21)22)18-12-7-5-11(6-8-12)17-19-13-3-1-2-4-14(13)24-17/h1-8H,9-10H2,(H,18,20)(H,21,22)
InChIKeyTUELXDWAUCCNCG-UHFFFAOYSA-N
XLogP3.72
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid (CID 2738355) is 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is TUELXDWAUCCNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c20-15(9-23-10-16(21)22)18-12-7-5-11(6-8-12)17-19-13-3-1-2-4-14(13)24-17/h1-8H,9-10H2,(H,18,20)(H,21,22).
What are the key properties of 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 358.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2738355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).