N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide

C18H16N2O4S3 — CID 1417804

IUPACN-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C=C2SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C18H16N2O4S3/c1-12-3-9-15(10-4-12)27(22,23)19-20-17(21)16(26-18(20)25)11-13-5-7-14(24-2)8-6-13/h3-11,19H,1-2H3
InChIKeyMAENARCRULSGLV-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.10
Rot. Bonds5

About N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide

N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide (PubChem CID 1417804) has the molecular formula C18H16N2O4S3 and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide
PubChem CID1417804
Molecular FormulaC18H16N2O4S3
Molecular Weight420.54 g/mol
Exact Mass420.03
IUPAC NameN-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C=C2SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C18H16N2O4S3/c1-12-3-9-15(10-4-12)27(22,23)19-20-17(21)16(26-18(20)25)11-13-5-7-14(24-2)8-6-13/h3-11,19H,1-2H3
InChIKeyMAENARCRULSGLV-UHFFFAOYSA-N
XLogP3.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-4-[(E)-[3-[(4-methylphenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862988
5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 590895
N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2020405
N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6109727
N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 3985177
2-[4-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862060
N-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1358597
4-bromo-N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4054096
N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1274211
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 2131915
[4-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126349490
(5Z)-3-tert-butyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136098

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide (CID 1417804) is N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide is COc1ccc(C=C2SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is MAENARCRULSGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S3/c1-12-3-9-15(10-4-12)27(22,23)19-20-17(21)16(26-18(20)25)11-13-5-7-14(24-2)8-6-13/h3-11,19H,1-2H3.
What are the key properties of N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide?
N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 420.54 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1417804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).