4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C20H19ClN2O5S2 — CID 3462971

IUPAC4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCCN1C(=O)C(=Cc2ccc(OC)cc2OC)SC1=NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O5S2/c1-4-23-19(24)18(11-13-5-8-15(27-2)12-17(13)28-3)29-20(23)22-30(25,26)16-9-6-14(21)7-10-16/h5-12H,4H2,1-3H3
InChIKeyYXBJOBJJSUZFMX-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.04
Rot. Bonds6

About 4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 3462971) has the molecular formula C20H19ClN2O5S2 and a molecular weight of 466.97 g/mol. Its IUPAC name is 4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID3462971
Molecular FormulaC20H19ClN2O5S2
Molecular Weight466.97 g/mol
Exact Mass466.04
IUPAC Name4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCCN1C(=O)C(=Cc2ccc(OC)cc2OC)SC1=NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O5S2/c1-4-23-19(24)18(11-13-5-8-15(27-2)12-17(13)28-3)29-20(23)22-30(25,26)16-9-6-14(21)7-10-16/h5-12H,4H2,1-3H3
InChIKeyYXBJOBJJSUZFMX-UHFFFAOYSA-N
XLogP4.04
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.04
H-Bond Donors ≤ 50
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

4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51567121
4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 42228248
N-[(5Z)-5-[(4-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide
CID 42228239
N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide
CID 3969575
N-[3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4617574
5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 1233200
(NE)-4-chloro-N-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 6067648
N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 98157058
N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 4266936
(NE)-N-[(5Z)-3-ethyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 6053632
N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3273636
(NE)-N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 6148566

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 3462971) is 4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is CCN1C(=O)C(=Cc2ccc(OC)cc2OC)SC1=NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is YXBJOBJJSUZFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5S2/c1-4-23-19(24)18(11-13-5-8-15(27-2)12-17(13)28-3)29-20(23)22-30(25,26)16-9-6-14(21)7-10-16/h5-12H,4H2,1-3H3.
What are the key properties of 4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 466.97 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 3462971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).