(Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide

C9H12N4O7S2 — CID 175512114

IUPAC(Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide
SMILESCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C5H8N4O3S2.C4H4O4/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12;5-3(6)1-2-4(7)8/h1-2H3,(H2,6,11,12);1-2H,(H,5,6)(H,7,8)/b7-4-;2-1-
InChIKeyWAMGIULXFRLMOH-NUMKKJCXSA-N
MW352.35 g/mol
LogP-1.71
Rot. Bonds3

About (Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide

(Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide (PubChem CID 175512114) has the molecular formula C9H12N4O7S2 and a molecular weight of 352.35 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide
PubChem CID175512114
Molecular FormulaC9H12N4O7S2
Molecular Weight352.35 g/mol
Exact Mass352.01
IUPAC Name(Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide
SMILESCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C5H8N4O3S2.C4H4O4/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12;5-3(6)1-2-4(7)8/h1-2H3,(H2,6,11,12);1-2H,(H,5,6)(H,7,8)/b7-4-;2-1-
InChIKeyWAMGIULXFRLMOH-NUMKKJCXSA-N
XLogP-1.71
TPSA182.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide?
The IUPAC name of (Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide (CID 175512114) is (Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide is CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide?
The InChIKey is WAMGIULXFRLMOH-NUMKKJCXSA-N. The full InChI is InChI=1S/C5H8N4O3S2.C4H4O4/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12;5-3(6)1-2-4(7)8/h1-2H3,(H2,6,11,12);1-2H,(H,5,6)(H,7,8)/b7-4-;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide?
(Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide has a molecular weight of 352.35 g/mol, XLogP of -1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide is sourced from PubChem (CID 175512114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).