[3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

C16H11ClN2O4S2 — CID 2252971

IUPAC[3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESNC1=NC(=O)/C(=C\c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)S1
InChIInChI=1S/C16H11ClN2O4S2/c17-11-4-6-13(7-5-11)25(21,22)23-12-3-1-2-10(8-12)9-14-15(20)19-16(18)24-14/h1-9H,(H2,18,19,20)/b14-9+
InChIKeySBIKOYZDTRNEMX-NTEUORMPSA-N
MW394.86 g/mol
LogP3.04
Rot. Bonds4

About [3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

[3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 2252971) has the molecular formula C16H11ClN2O4S2 and a molecular weight of 394.86 g/mol. Its IUPAC name is [3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID2252971
Molecular FormulaC16H11ClN2O4S2
Molecular Weight394.86 g/mol
Exact Mass393.98
IUPAC Name[3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESNC1=NC(=O)/C(=C\c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)S1
InChIInChI=1S/C16H11ClN2O4S2/c17-11-4-6-13(7-5-11)25(21,22)23-12-3-1-2-10(8-12)9-14-15(20)19-16(18)24-14/h1-9H,(H2,18,19,20)/b14-9+
InChIKeySBIKOYZDTRNEMX-NTEUORMPSA-N
XLogP3.04
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.04
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-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (CID 2252971) is [3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is NC1=NC(=O)/C(=C\c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)S1.
What is the InChIKey of [3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is SBIKOYZDTRNEMX-NTEUORMPSA-N. The full InChI is InChI=1S/C16H11ClN2O4S2/c17-11-4-6-13(7-5-11)25(21,22)23-12-3-1-2-10(8-12)9-14-15(20)19-16(18)24-14/h1-9H,(H2,18,19,20)/b14-9+.
What are the key properties of [3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
[3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 394.86 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 2252971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).