N-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide

C12H12N4O3S2 — CID 14344654

IUPACN-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
SMILESO=CNNc1ccc(NC(=O)CN2C(=O)CSC2=S)cc1
InChIInChI=1S/C12H12N4O3S2/c17-7-13-15-9-3-1-8(2-4-9)14-10(18)5-16-11(19)6-21-12(16)20/h1-4,7,15H,5-6H2,(H,13,17)(H,14,18)
InChIKeyCQMOYTQEBIFBHC-UHFFFAOYSA-N
MW324.39 g/mol
LogP0.56
Rot. Bonds6

About N-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide

N-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide (PubChem CID 14344654) has the molecular formula C12H12N4O3S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is N-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
PubChem CID14344654
Molecular FormulaC12H12N4O3S2
Molecular Weight324.39 g/mol
Exact Mass324.04
IUPAC NameN-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
SMILESO=CNNc1ccc(NC(=O)CN2C(=O)CSC2=S)cc1
InChIInChI=1S/C12H12N4O3S2/c17-7-13-15-9-3-1-8(2-4-9)14-10(18)5-16-11(19)6-21-12(16)20/h1-4,7,15H,5-6H2,(H,13,17)(H,14,18)
InChIKeyCQMOYTQEBIFBHC-UHFFFAOYSA-N
XLogP0.56
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 110858692
N-(3,5-dichlorophenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 110864228
N-(4-methylphenyl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9411691
methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate
CID 9413559
2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 3155220
N-(4-hydroxyphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51073879
N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9313892
2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid
CID 82097002
ethyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
CID 1311845
2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 7668021
2-[(2E)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 2354681
N-[4-(2-formylhydrazinyl)phenyl]-2-heptylsulfanylacetamide
CID 71344097

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide?
The IUPAC name of N-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide (CID 14344654) is N-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide.
What is the SMILES notation for N-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide?
The canonical SMILES for N-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide is O=CNNc1ccc(NC(=O)CN2C(=O)CSC2=S)cc1.
What is the InChIKey of N-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide?
The InChIKey is CQMOYTQEBIFBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S2/c17-7-13-15-9-3-1-8(2-4-9)14-10(18)5-16-11(19)6-21-12(16)20/h1-4,7,15H,5-6H2,(H,13,17)(H,14,18).
What are the key properties of N-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide?
N-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide has a molecular weight of 324.39 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide is sourced from PubChem (CID 14344654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).