N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C19H15N3O5S2 — CID 4552296

IUPACN-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESC=CCN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H15N3O5S2/c1-2-12-21-18(23)17(13-14-8-10-15(11-9-14)22(24)25)28-19(21)20-29(26,27)16-6-4-3-5-7-16/h2-11,13H,1,12H2
InChIKeyGMIZTEVDMMCJBR-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.44
Rot. Bonds6

About N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 4552296) has the molecular formula C19H15N3O5S2 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID4552296
Molecular FormulaC19H15N3O5S2
Molecular Weight429.48 g/mol
Exact Mass429.05
IUPAC NameN-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESC=CCN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H15N3O5S2/c1-2-12-21-18(23)17(13-14-8-10-15(11-9-14)22(24)25)28-19(21)20-29(26,27)16-6-4-3-5-7-16/h2-11,13H,1,12H2
InChIKeyGMIZTEVDMMCJBR-UHFFFAOYSA-N
XLogP3.44
TPSA109.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4987476
(NE)-N-[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide
CID 6294561
N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 1386746
N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 1236598
N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51445558
N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide
CID 3331759
(NZ)-N-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 6520720
4-bromo-N-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 5136232
N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 2141620
4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157148
4-fluoro-N-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157066
(NZ)-4-ethyl-N-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 6043766

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 4552296) is N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is C=CCN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is GMIZTEVDMMCJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S2/c1-2-12-21-18(23)17(13-14-8-10-15(11-9-14)22(24)25)28-19(21)20-29(26,27)16-6-4-3-5-7-16/h2-11,13H,1,12H2.
What are the key properties of N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 429.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 4552296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).