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

C16H12N2O4S3 — CID 3564136

IUPACN-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
SMILESCOc1cc(C=C2SC(=S)N(NC(=O)c3cccs3)C2=O)ccc1O
InChIInChI=1S/C16H12N2O4S3/c1-22-11-7-9(4-5-10(11)19)8-13-15(21)18(16(23)25-13)17-14(20)12-3-2-6-24-12/h2-8,19H,1H3,(H,17,20)
InChIKeyKMVBPQUMZNIMMZ-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.01
Rot. Bonds4

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

N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (PubChem CID 3564136) has the molecular formula C16H12N2O4S3 and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
PubChem CID3564136
Molecular FormulaC16H12N2O4S3
Molecular Weight392.48 g/mol
Exact Mass392.00
IUPAC NameN-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
SMILESCOc1cc(C=C2SC(=S)N(NC(=O)c3cccs3)C2=O)ccc1O
InChIInChI=1S/C16H12N2O4S3/c1-22-11-7-9(4-5-10(11)19)8-13-15(21)18(16(23)25-13)17-14(20)12-3-2-6-24-12/h2-8,19H,1H3,(H,17,20)
InChIKeyKMVBPQUMZNIMMZ-UHFFFAOYSA-N
XLogP3.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126347348
N-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126353311
N-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126349586
methyl 4-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126344462
N-[(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 2717505
N-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126336198
N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 1495748
N-[(5Z)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 2717500
N-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 3542729
N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]octanamide
CID 3096000
N-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126339096
ethyl 2-[2-chloro-6-methoxy-4-[[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4084568

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (CID 3564136) is N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is COc1cc(C=C2SC(=S)N(NC(=O)c3cccs3)C2=O)ccc1O.
What is the InChIKey of N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is KMVBPQUMZNIMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S3/c1-22-11-7-9(4-5-10(11)19)8-13-15(21)18(16(23)25-13)17-14(20)12-3-2-6-24-12/h2-8,19H,1H3,(H,17,20).
What are the key properties of N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 3564136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).