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

C17H18N2O4S3 — CID 45369798

IUPACN-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(/C=C2/SC(=S)N(CC(=O)NC3CSCC3O)C2=O)cc1
InChIInChI=1S/C17H18N2O4S3/c1-23-11-4-2-10(3-5-11)6-14-16(22)19(17(24)26-14)7-15(21)18-12-8-25-9-13(12)20/h2-6,12-13,20H,7-9H2,1H3,(H,18,21)/b14-6+
InChIKeyJVMVQDJWPNFVLD-MKMNVTDBSA-N
MW410.54 g/mol
LogP1.49
Rot. Bonds5

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

N-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 45369798) has the molecular formula C17H18N2O4S3 and a molecular weight of 410.54 g/mol. Its IUPAC name is N-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID45369798
Molecular FormulaC17H18N2O4S3
Molecular Weight410.54 g/mol
Exact Mass410.04
IUPAC NameN-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(/C=C2/SC(=S)N(CC(=O)NC3CSCC3O)C2=O)cc1
InChIInChI=1S/C17H18N2O4S3/c1-23-11-4-2-10(3-5-11)6-14-16(22)19(17(24)26-14)7-15(21)18-12-8-25-9-13(12)20/h2-6,12-13,20H,7-9H2,1H3,(H,18,21)/b14-6+
InChIKeyJVMVQDJWPNFVLD-MKMNVTDBSA-N
XLogP1.49
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.49
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

2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxythiolan-3-yl)acetamide
CID 71964900
2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide
CID 94545379
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4970367
N-cyclopentyl-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4759107
N-cyclohexyl-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203513
2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2097572
2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3630200
3-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3537593
2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 71966807
2-[4-[[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]acetic acid
CID 27425690
3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide
CID 94545387

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 45369798) is N-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is COc1ccc(/C=C2/SC(=S)N(CC(=O)NC3CSCC3O)C2=O)cc1.
What is the InChIKey of N-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is JVMVQDJWPNFVLD-MKMNVTDBSA-N. The full InChI is InChI=1S/C17H18N2O4S3/c1-23-11-4-2-10(3-5-11)6-14-16(22)19(17(24)26-14)7-15(21)18-12-8-25-9-13(12)20/h2-6,12-13,20H,7-9H2,1H3,(H,18,21)/b14-6+.
What are the key properties of N-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 410.54 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 45369798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).