N-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C20H18N2O3S2 — CID 19200115

IUPACN-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCC(C)Oc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)c1
InChIInChI=1S/C20H18N2O3S2/c1-13(2)25-16-10-6-7-14(11-16)12-17-19(24)22(20(26)27-17)21-18(23)15-8-4-3-5-9-15/h3-13H,1-2H3,(H,21,23)/b17-12+
InChIKeyPFKFWMPDLNZKAT-SFQUDFHCSA-N
MW398.51 g/mol
LogP4.02
Rot. Bonds5

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

N-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 19200115) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID19200115
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC NameN-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCC(C)Oc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)c1
InChIInChI=1S/C20H18N2O3S2/c1-13(2)25-16-10-6-7-14(11-16)12-17-19(24)22(20(26)27-17)21-18(23)15-8-4-3-5-9-15/h3-13H,1-2H3,(H,21,23)/b17-12+
InChIKeyPFKFWMPDLNZKAT-SFQUDFHCSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 27415542
2-[3-[(E)-[3-[(4-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862412
2-[3-[(E)-[3-[(3-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862403
2-[3-[(E)-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862418
2-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43861882
N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126184261
N-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498780
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 1226071
2-[3-[(E)-[3-[(2-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862402
3-[3-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413652
N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498764
2-[4-[(Z)-[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861230

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of N-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 19200115) is N-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for N-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for N-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CC(C)Oc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)c1.
What is the InChIKey of N-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is PFKFWMPDLNZKAT-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c1-13(2)25-16-10-6-7-14(11-16)12-17-19(24)22(20(26)27-17)21-18(23)15-8-4-3-5-9-15/h3-13H,1-2H3,(H,21,23)/b17-12+.
What are the key properties of N-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
N-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 398.51 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 19200115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).