[4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate

C17H15N3O4S2 — CID 155547081

IUPAC[4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
SMILESCc1ccc(/C=C2/S/C(=N/c3ccc(OS(N)(=O)=O)cc3)NC2=O)cc1
InChIInChI=1S/C17H15N3O4S2/c1-11-2-4-12(5-3-11)10-15-16(21)20-17(25-15)19-13-6-8-14(9-7-13)24-26(18,22)23/h2-10H,1H3,(H2,18,22,23)(H,19,20,21)/b15-10+
InChIKeyDKEBUYMBTODXAA-XNTDXEJSSA-N
MW389.46 g/mol
LogP2.47
Rot. Bonds4

About [4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate

[4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate (PubChem CID 155547081) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is [4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
PubChem CID155547081
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name[4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
SMILESCc1ccc(/C=C2/S/C(=N/c3ccc(OS(N)(=O)=O)cc3)NC2=O)cc1
InChIInChI=1S/C17H15N3O4S2/c1-11-2-4-12(5-3-11)10-15-16(21)20-17(25-15)19-13-6-8-14(9-7-13)24-26(18,22)23/h2-10H,1H3,(H2,18,22,23)(H,19,20,21)/b15-10+
InChIKeyDKEBUYMBTODXAA-XNTDXEJSSA-N
XLogP2.47
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
The IUPAC name of [4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate (CID 155547081) is [4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate.
What is the SMILES notation for [4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
The canonical SMILES for [4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate is Cc1ccc(/C=C2/S/C(=N/c3ccc(OS(N)(=O)=O)cc3)NC2=O)cc1.
What is the InChIKey of [4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
The InChIKey is DKEBUYMBTODXAA-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-11-2-4-12(5-3-11)10-15-16(21)20-17(25-15)19-13-6-8-14(9-7-13)24-26(18,22)23/h2-10H,1H3,(H2,18,22,23)(H,19,20,21)/b15-10+.
What are the key properties of [4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
[4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate has a molecular weight of 389.46 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate is sourced from PubChem (CID 155547081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).