3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C16H13N3O3S2 — CID 2023149

IUPAC3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCn1cccc1/C=C1\SC(=S)N(NC(=O)c2cccc(O)c2)C1=O
InChIInChI=1S/C16H13N3O3S2/c1-18-7-3-5-11(18)9-13-15(22)19(16(23)24-13)17-14(21)10-4-2-6-12(20)8-10/h2-9,20H,1H3,(H,17,21)/b13-9-
InChIKeyPLCAFFZYJHXRGM-LCYFTJDESA-N
MW359.43 g/mol
LogP2.28
Rot. Bonds3

About 3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 2023149) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID2023149
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCn1cccc1/C=C1\SC(=S)N(NC(=O)c2cccc(O)c2)C1=O
InChIInChI=1S/C16H13N3O3S2/c1-18-7-3-5-11(18)9-13-15(22)19(16(23)24-13)17-14(21)10-4-2-6-12(20)8-10/h2-9,20H,1H3,(H,17,21)/b13-9-
InChIKeyPLCAFFZYJHXRGM-LCYFTJDESA-N
XLogP2.28
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
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-hydroxy-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2006666
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 1226071
2-chloro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2015170
N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 6236535
3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6207167
N-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 27432021
methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2770124
N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide
CID 6206851
N-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 1387303
3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6388311
2-[4-[(Z)-[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861230
3-hydroxy-N-[(5Z)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 27432031

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 2023149) is 3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2cccc(O)c2)C1=O.
What is the InChIKey of 3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is PLCAFFZYJHXRGM-LCYFTJDESA-N. The full InChI is InChI=1S/C16H13N3O3S2/c1-18-7-3-5-11(18)9-13-15(22)19(16(23)24-13)17-14(21)10-4-2-6-12(20)8-10/h2-9,20H,1H3,(H,17,21)/b13-9-.
What are the key properties of 3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 359.43 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 2023149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).