N-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

C18H16N2O3S3 — CID 126345707

IUPACN-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
SMILESCC(C)Oc1ccccc1/C=C1\SC(=S)N(NC(=O)c2cccs2)C1=O
InChIInChI=1S/C18H16N2O3S3/c1-11(2)23-13-7-4-3-6-12(13)10-15-17(22)20(18(24)26-15)19-16(21)14-8-5-9-25-14/h3-11H,1-2H3,(H,19,21)/b15-10-
InChIKeyWLDKTCNRDZGOKR-GDNBJRDFSA-N
MW404.54 g/mol
LogP4.08
Rot. Bonds5

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

N-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (PubChem CID 126345707) has the molecular formula C18H16N2O3S3 and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
PubChem CID126345707
Molecular FormulaC18H16N2O3S3
Molecular Weight404.54 g/mol
Exact Mass404.03
IUPAC NameN-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
SMILESCC(C)Oc1ccccc1/C=C1\SC(=S)N(NC(=O)c2cccs2)C1=O
InChIInChI=1S/C18H16N2O3S3/c1-11(2)23-13-7-4-3-6-12(13)10-15-17(22)20(18(24)26-15)19-16(21)14-8-5-9-25-14/h3-11H,1-2H3,(H,19,21)/b15-10-
InChIKeyWLDKTCNRDZGOKR-GDNBJRDFSA-N
XLogP4.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.08
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

N-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126336198
N-[5-[(2-butan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 5095886
N-[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126347348
2-[2-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862604
methyl 4-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126344462
N-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126339096
2-[2-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862610
N-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126344583
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-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 3564136
N-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 3542729
N-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126349586

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (CID 126345707) is N-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is CC(C)Oc1ccccc1/C=C1\SC(=S)N(NC(=O)c2cccs2)C1=O.
What is the InChIKey of N-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is WLDKTCNRDZGOKR-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H16N2O3S3/c1-11(2)23-13-7-4-3-6-12(13)10-15-17(22)20(18(24)26-15)19-16(21)14-8-5-9-25-14/h3-11H,1-2H3,(H,19,21)/b15-10-.
What are the key properties of N-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
N-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 126345707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).