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

C16H12N4O6S2 — CID 155514082

IUPAC[4-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(/N=C2/NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S2)cc1
InChIInChI=1S/C16H12N4O6S2/c17-28(24,25)26-13-7-3-11(4-8-13)18-16-19-15(21)14(27-16)9-10-1-5-12(6-2-10)20(22)23/h1-9H,(H2,17,24,25)(H,18,19,21)/b14-9+
InChIKeyUGOZNIFGLZJUOJ-NTEUORMPSA-N
MW420.43 g/mol
LogP2.07
Rot. Bonds5

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

[4-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate (PubChem CID 155514082) has the molecular formula C16H12N4O6S2 and a molecular weight of 420.43 g/mol. Its IUPAC name is [4-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
PubChem CID155514082
Molecular FormulaC16H12N4O6S2
Molecular Weight420.43 g/mol
Exact Mass420.02
IUPAC Name[4-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(/N=C2/NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S2)cc1
InChIInChI=1S/C16H12N4O6S2/c17-28(24,25)26-13-7-3-11(4-8-13)18-16-19-15(21)14(27-16)9-10-1-5-12(6-2-10)20(22)23/h1-9H,(H2,17,24,25)(H,18,19,21)/b14-9+
InChIKeyUGOZNIFGLZJUOJ-NTEUORMPSA-N
XLogP2.07
TPSA153.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate with MolForge

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Related Compounds

5-Benzylidene-2-[(4-hydroxyphenyl)imino]-1,3-thiazolidin-4-one
CID 135437758
(5Z)-5-[(E)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 136002520
[4-[[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
CID 155520952
[4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
CID 155525961
[4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
CID 155534951
[4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
CID 155547081
[4-[[(5E)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
CID 155552603
[4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
CID 155561556
2-(3-Hydroxy-phenylimino)-5-(3-nitro-benzylidene)-thiazolidin-4-one
CID 135464686
N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide
CID 135632169
(5Z)-2-(4-hydroxyphenyl)imino-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 137174989
N-[5-(2-Hydroxy-5-nitro-benzylidene)-4-oxo-thiazolidin-2-ylidene]-benzenesulfonamide
CID 135464624

Frequently Asked Questions

What is the IUPAC name of [4-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
The IUPAC name of [4-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate (CID 155514082) is [4-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate.
What is the SMILES notation for [4-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
The canonical SMILES for [4-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(/N=C2/NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S2)cc1.
What is the InChIKey of [4-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
The InChIKey is UGOZNIFGLZJUOJ-NTEUORMPSA-N. The full InChI is InChI=1S/C16H12N4O6S2/c17-28(24,25)26-13-7-3-11(4-8-13)18-16-19-15(21)14(27-16)9-10-1-5-12(6-2-10)20(22)23/h1-9H,(H2,17,24,25)(H,18,19,21)/b14-9+.
What are the key properties of [4-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
[4-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate has a molecular weight of 420.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate is sourced from PubChem (CID 155514082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).