[3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate

C20H14N2O4S2 — CID 2267715

IUPAC[3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate
SMILESNC1=NC(=O)/C(=C/c2cccc(OS(=O)(=O)c3ccc4ccccc4c3)c2)S1
InChIInChI=1S/C20H14N2O4S2/c21-20-22-19(23)18(27-20)11-13-4-3-7-16(10-13)26-28(24,25)17-9-8-14-5-1-2-6-15(14)12-17/h1-12H,(H2,21,22,23)/b18-11-
InChIKeyOHTQOYFOSDLEDB-WQRHYEAKSA-N
MW410.48 g/mol
LogP3.54
Rot. Bonds4

About [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate

[3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate (PubChem CID 2267715) has the molecular formula C20H14N2O4S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate
PubChem CID2267715
Molecular FormulaC20H14N2O4S2
Molecular Weight410.48 g/mol
Exact Mass410.04
IUPAC Name[3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate
SMILESNC1=NC(=O)/C(=C/c2cccc(OS(=O)(=O)c3ccc4ccccc4c3)c2)S1
InChIInChI=1S/C20H14N2O4S2/c21-20-22-19(23)18(27-20)11-13-4-3-7-16(10-13)26-28(24,25)17-9-8-14-5-1-2-6-15(14)12-17/h1-12H,(H2,21,22,23)/b18-11-
InChIKeyOHTQOYFOSDLEDB-WQRHYEAKSA-N
XLogP3.54
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate?
The IUPAC name of [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate (CID 2267715) is [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate.
What is the SMILES notation for [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate?
The canonical SMILES for [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate is NC1=NC(=O)/C(=C/c2cccc(OS(=O)(=O)c3ccc4ccccc4c3)c2)S1.
What is the InChIKey of [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate?
The InChIKey is OHTQOYFOSDLEDB-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H14N2O4S2/c21-20-22-19(23)18(27-20)11-13-4-3-7-16(10-13)26-28(24,25)17-9-8-14-5-1-2-6-15(14)12-17/h1-12H,(H2,21,22,23)/b18-11-.
What are the key properties of [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate?
[3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate has a molecular weight of 410.48 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] naphthalene-2-sulfonate is sourced from PubChem (CID 2267715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).