N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide

C15H16N2O4S2 — CID 9313892

IUPACN-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
SMILESO=C(CCCCN1C(=O)CSC1=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O4S2/c18-13(3-1-2-6-17-14(19)8-23-15(17)22)16-10-4-5-11-12(7-10)21-9-20-11/h4-5,7H,1-3,6,8-9H2,(H,16,18)
InChIKeyWJZMYUJUKKKSQQ-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.38
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide

N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide (PubChem CID 9313892) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
PubChem CID9313892
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
SMILESO=C(CCCCN1C(=O)CSC1=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O4S2/c18-13(3-1-2-6-17-14(19)8-23-15(17)22)16-10-4-5-11-12(7-10)21-9-20-11/h4-5,7H,1-3,6,8-9H2,(H,16,18)
InChIKeyWJZMYUJUKKKSQQ-UHFFFAOYSA-N
XLogP2.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9145214
methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate
CID 9413559
N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4756047
N-(1,3-benzodioxol-5-yl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
CID 4585047
N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 9410980
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide
CID 4759321
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4758243
N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7668038
N-(4-acetylphenyl)-6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4759336
N-(1,3-benzodioxol-5-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 2886797

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide (CID 9313892) is N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide is O=C(CCCCN1C(=O)CSC1=S)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide?
The InChIKey is WJZMYUJUKKKSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c18-13(3-1-2-6-17-14(19)8-23-15(17)22)16-10-4-5-11-12(7-10)21-9-20-11/h4-5,7H,1-3,6,8-9H2,(H,16,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide?
N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide has a molecular weight of 352.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide is sourced from PubChem (CID 9313892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).