3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

C9H9N3O4S2 — CID 77072879

IUPAC3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC(C#N)S(=O)(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C9H9N3O4S2/c1-6(4-10)18(15,16)12-9-11-5-7(17-9)2-3-8(13)14/h2-3,5-6H,1H3,(H,11,12)(H,13,14)
InChIKeyICLRPVBWISIDJB-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.89
Rot. Bonds5

About 3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 77072879) has the molecular formula C9H9N3O4S2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID77072879
Molecular FormulaC9H9N3O4S2
Molecular Weight287.32 g/mol
Exact Mass287.00
IUPAC Name3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC(C#N)S(=O)(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C9H9N3O4S2/c1-6(4-10)18(15,16)12-9-11-5-7(17-9)2-3-8(13)14/h2-3,5-6H,1H3,(H,11,12)(H,13,14)
InChIKeyICLRPVBWISIDJB-UHFFFAOYSA-N
XLogP0.89
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54971183
(E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822166
3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76988878
3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77072873
(E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82239051
(E)-3-[2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 83047399
3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76906251
3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76906136
3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907763
3-[4-[1-(1-cyanoethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77072872
(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 112603830
3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 77021775

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 77072879) is 3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is CC(C#N)S(=O)(=O)Nc1ncc(C=CC(=O)O)s1.
What is the InChIKey of 3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is ICLRPVBWISIDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S2/c1-6(4-10)18(15,16)12-9-11-5-7(17-9)2-3-8(13)14/h2-3,5-6H,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 287.32 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 77072879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).