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

C17H12F3N3O4S2 — CID 155552603

IUPAC[4-[[(5E)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(C(F)(F)F)cc3)S2)cc1
InChIInChI=1S/C17H12F3N3O4S2/c18-17(19,20)11-3-1-10(2-4-11)9-14-15(24)23-16(28-14)22-12-5-7-13(8-6-12)27-29(21,25)26/h1-9H,(H2,21,25,26)(H,22,23,24)/b14-9+
InChIKeyGRHFUMQSUKEWKS-NTEUORMPSA-N
MW443.43 g/mol
LogP3.18
Rot. Bonds4

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

[4-[[(5E)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate (PubChem CID 155552603) has the molecular formula C17H12F3N3O4S2 and a molecular weight of 443.43 g/mol. Its IUPAC name is [4-[[(5E)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[(5E)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
PubChem CID155552603
Molecular FormulaC17H12F3N3O4S2
Molecular Weight443.43 g/mol
Exact Mass443.02
IUPAC Name[4-[[(5E)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(C(F)(F)F)cc3)S2)cc1
InChIInChI=1S/C17H12F3N3O4S2/c18-17(19,20)11-3-1-10(2-4-11)9-14-15(24)23-16(28-14)22-12-5-7-13(8-6-12)27-29(21,25)26/h1-9H,(H2,21,25,26)(H,22,23,24)/b14-9+
InChIKeyGRHFUMQSUKEWKS-NTEUORMPSA-N
XLogP3.18
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.18
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
(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
(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-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-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
CID 155546146
[4-[[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
CID 155547081
[4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate
CID 155561556

Frequently Asked Questions

What is the IUPAC name of [4-[[(5E)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
The IUPAC name of [4-[[(5E)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate (CID 155552603) is [4-[[(5E)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate.
What is the SMILES notation for [4-[[(5E)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
The canonical SMILES for [4-[[(5E)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(C(F)(F)F)cc3)S2)cc1.
What is the InChIKey of [4-[[(5E)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
The InChIKey is GRHFUMQSUKEWKS-NTEUORMPSA-N. The full InChI is InChI=1S/C17H12F3N3O4S2/c18-17(19,20)11-3-1-10(2-4-11)9-14-15(24)23-16(28-14)22-12-5-7-13(8-6-12)27-29(21,25)26/h1-9H,(H2,21,25,26)(H,22,23,24)/b14-9+.
What are the key properties of [4-[[(5E)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate?
[4-[[(5E)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate has a molecular weight of 443.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5E)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl] sulfamate is sourced from PubChem (CID 155552603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).