N-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide

C21H20N4O3S4 — CID 4669600

IUPACN-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
SMILESC=CCN1C(=O)C(=C2SC(C)=C(C)N2c2nccs2)SC1=NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20N4O3S4/c1-5-11-24-18(26)17(19-25(14(3)15(4)30-19)20-22-10-12-29-20)31-21(24)23-32(27,28)16-8-6-13(2)7-9-16/h5-10,12H,1,11H2,2-4H3
InChIKeyRRCJAGGPAQKPCA-UHFFFAOYSA-N
MW504.68 g/mol
LogP4.93
Rot. Bonds5

About N-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide

N-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide (PubChem CID 4669600) has the molecular formula C21H20N4O3S4 and a molecular weight of 504.68 g/mol. Its IUPAC name is N-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
PubChem CID4669600
Molecular FormulaC21H20N4O3S4
Molecular Weight504.68 g/mol
Exact Mass504.04
IUPAC NameN-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
SMILESC=CCN1C(=O)C(=C2SC(C)=C(C)N2c2nccs2)SC1=NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20N4O3S4/c1-5-11-24-18(26)17(19-25(14(3)15(4)30-19)20-22-10-12-29-20)31-21(24)23-32(27,28)16-8-6-13(2)7-9-16/h5-10,12H,1,11H2,2-4H3
InChIKeyRRCJAGGPAQKPCA-UHFFFAOYSA-N
XLogP4.93
TPSA82.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide (CID 4669600) is N-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide is C=CCN1C(=O)C(=C2SC(C)=C(C)N2c2nccs2)SC1=NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is RRCJAGGPAQKPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S4/c1-5-11-24-18(26)17(19-25(14(3)15(4)30-19)20-22-10-12-29-20)31-21(24)23-32(27,28)16-8-6-13(2)7-9-16/h5-10,12H,1,11H2,2-4H3.
What are the key properties of N-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
N-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 504.68 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 4669600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).