(E)-N'-(1,3-thiazol-2-yl)but-2-enediamide

C7H7N3O2S — CID 6366801

IUPAC(E)-N'-(1,3-thiazol-2-yl)but-2-enediamide
SMILESNC(=O)/C=C/C(=O)Nc1nccs1
InChIInChI=1S/C7H7N3O2S/c8-5(11)1-2-6(12)10-7-9-3-4-13-7/h1-4H,(H2,8,11)(H,9,10,12)/b2-1+
InChIKeyJQFLGGTZNHPYDH-OWOJBTEDSA-N
MW197.22 g/mol
LogP0.12
Rot. Bonds3

About (E)-N'-(1,3-thiazol-2-yl)but-2-enediamide

(E)-N'-(1,3-thiazol-2-yl)but-2-enediamide (PubChem CID 6366801) has the molecular formula C7H7N3O2S and a molecular weight of 197.22 g/mol. Its IUPAC name is (E)-N'-(1,3-thiazol-2-yl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-(1,3-thiazol-2-yl)but-2-enediamide
PubChem CID6366801
Molecular FormulaC7H7N3O2S
Molecular Weight197.22 g/mol
Exact Mass197.03
IUPAC Name(E)-N'-(1,3-thiazol-2-yl)but-2-enediamide
SMILESNC(=O)/C=C/C(=O)Nc1nccs1
InChIInChI=1S/C7H7N3O2S/c8-5(11)1-2-6(12)10-7-9-3-4-13-7/h1-4H,(H2,8,11)(H,9,10,12)/b2-1+
InChIKeyJQFLGGTZNHPYDH-OWOJBTEDSA-N
XLogP0.12
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-N'-(1,3-thiazol-2-yl)but-2-enediamide?
The IUPAC name of (E)-N'-(1,3-thiazol-2-yl)but-2-enediamide (CID 6366801) is (E)-N'-(1,3-thiazol-2-yl)but-2-enediamide.
What is the SMILES notation for (E)-N'-(1,3-thiazol-2-yl)but-2-enediamide?
The canonical SMILES for (E)-N'-(1,3-thiazol-2-yl)but-2-enediamide is NC(=O)/C=C/C(=O)Nc1nccs1.
What is the InChIKey of (E)-N'-(1,3-thiazol-2-yl)but-2-enediamide?
The InChIKey is JQFLGGTZNHPYDH-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H7N3O2S/c8-5(11)1-2-6(12)10-7-9-3-4-13-7/h1-4H,(H2,8,11)(H,9,10,12)/b2-1+.
What are the key properties of (E)-N'-(1,3-thiazol-2-yl)but-2-enediamide?
(E)-N'-(1,3-thiazol-2-yl)but-2-enediamide has a molecular weight of 197.22 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(1,3-thiazol-2-yl)but-2-enediamide is sourced from PubChem (CID 6366801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).