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

C16H13N3O4S2 — CID 155525961

IUPAC[4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(/N=C2\NC(=O)/C(=C\c3ccccc3)S2)cc1
InChIInChI=1S/C16H13N3O4S2/c17-25(21,22)23-13-8-6-12(7-9-13)18-16-19-15(20)14(24-16)10-11-4-2-1-3-5-11/h1-10H,(H2,17,21,22)(H,18,19,20)/b14-10+
InChIKeyQXXNOQFTGLIZJJ-GXDHUFHOSA-N
MW375.43 g/mol
LogP2.16
Rot. Bonds4

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

[4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate (PubChem CID 155525961) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is [4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
PubChem CID155525961
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC Name[4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(/N=C2\NC(=O)/C(=C\c3ccccc3)S2)cc1
InChIInChI=1S/C16H13N3O4S2/c17-25(21,22)23-13-8-6-12(7-9-13)18-16-19-15(20)14(24-16)10-11-4-2-1-3-5-11/h1-10H,(H2,17,21,22)(H,18,19,20)/b14-10+
InChIKeyQXXNOQFTGLIZJJ-GXDHUFHOSA-N
XLogP2.16
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.16
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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Related Compounds

(2E,5Z)-2-((4-methoxyphenyl)imino)-5-((E)-3-phenylallylidene)thiazolidin-4-one
CID 135418650
5-Benzylidene-2-[(4-hydroxyphenyl)imino]-1,3-thiazolidin-4-one
CID 135437758
5-(4-Methoxy-benzylidene)-2-phenylimino-thiazolidin-4-one
CID 135465730
(2E,5Z)-5-(4-(dimethylamino)benzylidene)-2-((4-hydroxyphenyl)imino)thiazolidin-4-one
CID 135498601
5-(4-Methoxybenzylidene)-2-(phenylimino)-1,3-thiazolidin-4-one
CID 135400261
(5Z)-5-(4-hydroxybenzylidene)-2-(phenylamino)-1,3-thiazol-4(5H)-one
CID 135435823
2-[(4-Methoxyphenyl)imino]-5-(3-phenyl-2-propen-1-ylidene)-1,3-thiazolidin-4-one
CID 135460598
5-(4-Chlorobenzylidene)-2-[(4-hydroxyphenyl)imino]-1,3-thiazolidin-4-one
CID 135492157
(5Z)-5-(4-fluorobenzylidene)-2-[(4-hydroxyphenyl)amino]-1,3-thiazol-4(5H)-one
CID 135498609
[4-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
CID 155514082
[4-[[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
CID 155520952
[4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
CID 155534951

Frequently Asked Questions

What is the IUPAC name of [4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
The IUPAC name of [4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate (CID 155525961) is [4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate.
What is the SMILES notation for [4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
The canonical SMILES for [4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(/N=C2\NC(=O)/C(=C\c3ccccc3)S2)cc1.
What is the InChIKey of [4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
The InChIKey is QXXNOQFTGLIZJJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H13N3O4S2/c17-25(21,22)23-13-8-6-12(7-9-13)18-16-19-15(20)14(24-16)10-11-4-2-1-3-5-11/h1-10H,(H2,17,21,22)(H,18,19,20)/b14-10+.
What are the key properties of [4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
[4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate has a molecular weight of 375.43 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5E)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate is sourced from PubChem (CID 155525961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).