N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide

C14H13ClN4O4S2 — CID 8860912

IUPACN'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide
SMILESO=C(Cc1cc(=O)[nH]c(=S)[nH]1)NNS(=O)(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN4O4S2/c15-10-3-1-9(2-4-10)5-6-25(22,23)19-18-13(21)8-11-7-12(20)17-14(24)16-11/h1-7,19H,8H2,(H,18,21)(H2,16,17,20,24)/b6-5+
InChIKeyOKZROKNAAMDOST-AATRIKPKSA-N
MW400.87 g/mol
LogP1.25
Rot. Bonds6

About N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide

N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide (PubChem CID 8860912) has the molecular formula C14H13ClN4O4S2 and a molecular weight of 400.87 g/mol. Its IUPAC name is N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide.

Molecular Properties

Compound NameN'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide
PubChem CID8860912
Molecular FormulaC14H13ClN4O4S2
Molecular Weight400.87 g/mol
Exact Mass400.01
IUPAC NameN'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide
SMILESO=C(Cc1cc(=O)[nH]c(=S)[nH]1)NNS(=O)(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN4O4S2/c15-10-3-1-9(2-4-10)5-6-25(22,23)19-18-13(21)8-11-7-12(20)17-14(24)16-11/h1-7,19H,8H2,(H,18,21)(H2,16,17,20,24)/b6-5+
InChIKeyOKZROKNAAMDOST-AATRIKPKSA-N
XLogP1.25
TPSA123.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylacetohydrazide
CID 8500743
N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-1H-pyrrole-2-carbohydrazide
CID 8842478
2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]-N-methylacetamide
CID 9302302
3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]propanoic acid
CID 43237715
2-(4-chlorophenyl)-N-[2-(propan-2-ylamino)ethyl]ethenesulfonamide
CID 76948208
(2S)-3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]-2-hydroxypropanoic acid
CID 104935897
2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid
CID 12945837
ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]acetate
CID 54921365
2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid
CID 78907343
(E)-2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethenesulfonamide
CID 8716803
N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-1-methylindole-3-carbohydrazide
CID 27658436
(Z)-2-(4-chlorophenyl)-N-pentan-3-ylethenesulfonamide
CID 99918665

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide?
The IUPAC name of N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide (CID 8860912) is N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide.
What is the SMILES notation for N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide?
The canonical SMILES for N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide is O=C(Cc1cc(=O)[nH]c(=S)[nH]1)NNS(=O)(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide?
The InChIKey is OKZROKNAAMDOST-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13ClN4O4S2/c15-10-3-1-9(2-4-10)5-6-25(22,23)19-18-13(21)8-11-7-12(20)17-14(24)16-11/h1-7,19H,8H2,(H,18,21)(H2,16,17,20,24)/b6-5+.
What are the key properties of N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide?
N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide has a molecular weight of 400.87 g/mol, XLogP of 1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide is sourced from PubChem (CID 8860912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).