(E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid

C16H12N2O5S2 — CID 166397291

IUPAC(E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c1
InChIInChI=1S/C16H12N2O5S2/c19-15(20)7-4-10-2-1-3-11(8-10)18-25(22,23)12-5-6-13-14(9-12)24-16(21)17-13/h1-9,18H,(H,17,21)(H,19,20)/b7-4+
InChIKeyLDTXKIKEQXNRSE-QPJJXVBHSA-N
MW376.42 g/mol
LogP2.49
Rot. Bonds5

About (E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid

(E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid (PubChem CID 166397291) has the molecular formula C16H12N2O5S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is (E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid
PubChem CID166397291
Molecular FormulaC16H12N2O5S2
Molecular Weight376.42 g/mol
Exact Mass376.02
IUPAC Name(E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c1
InChIInChI=1S/C16H12N2O5S2/c19-15(20)7-4-10-2-1-3-11(8-10)18-25(22,23)12-5-6-13-14(9-12)24-16(21)17-13/h1-9,18H,(H,17,21)(H,19,20)/b7-4+
InChIKeyLDTXKIKEQXNRSE-QPJJXVBHSA-N
XLogP2.49
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid (CID 166397291) is (E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c1.
What is the InChIKey of (E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid?
The InChIKey is LDTXKIKEQXNRSE-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H12N2O5S2/c19-15(20)7-4-10-2-1-3-11(8-10)18-25(22,23)12-5-6-13-14(9-12)24-16(21)17-13/h1-9,18H,(H,17,21)(H,19,20)/b7-4+.
What are the key properties of (E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid has a molecular weight of 376.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 166397291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).