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

C20H15N3O4S2 — CID 155546146

IUPAC[4-[[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(/N=C2/NC(=O)/C(=C\c3cccc4ccccc34)S2)cc1
InChIInChI=1S/C20H15N3O4S2/c21-29(25,26)27-16-10-8-15(9-11-16)22-20-23-19(24)18(28-20)12-14-6-3-5-13-4-1-2-7-17(13)14/h1-12H,(H2,21,25,26)(H,22,23,24)/b18-12+
InChIKeyTTZIDCXRLGENNL-LDADJPATSA-N
MW425.49 g/mol
LogP3.31
Rot. Bonds4

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

[4-[[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate (PubChem CID 155546146) has the molecular formula C20H15N3O4S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is [4-[[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
PubChem CID155546146
Molecular FormulaC20H15N3O4S2
Molecular Weight425.49 g/mol
Exact Mass425.05
IUPAC Name[4-[[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(/N=C2/NC(=O)/C(=C\c3cccc4ccccc34)S2)cc1
InChIInChI=1S/C20H15N3O4S2/c21-29(25,26)27-16-10-8-15(9-11-16)22-20-23-19(24)18(28-20)12-14-6-3-5-13-4-1-2-7-17(13)14/h1-12H,(H2,21,25,26)(H,22,23,24)/b18-12+
InChIKeyTTZIDCXRLGENNL-LDADJPATSA-N
XLogP3.31
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.31
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-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
The IUPAC name of [4-[[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate (CID 155546146) is [4-[[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate.
What is the SMILES notation for [4-[[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
The canonical SMILES for [4-[[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(/N=C2/NC(=O)/C(=C\c3cccc4ccccc34)S2)cc1.
What is the InChIKey of [4-[[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
The InChIKey is TTZIDCXRLGENNL-LDADJPATSA-N. The full InChI is InChI=1S/C20H15N3O4S2/c21-29(25,26)27-16-10-8-15(9-11-16)22-20-23-19(24)18(28-20)12-14-6-3-5-13-4-1-2-7-17(13)14/h1-12H,(H2,21,25,26)(H,22,23,24)/b18-12+.
What are the key properties of [4-[[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
[4-[[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate has a molecular weight of 425.49 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate is sourced from PubChem (CID 155546146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).