4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid

C9H11N3O4S2 — CID 80655446

IUPAC4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESN#CCS(=O)(=O)Nc1nc(CCCC(=O)O)cs1
InChIInChI=1S/C9H11N3O4S2/c10-4-5-18(15,16)12-9-11-7(6-17-9)2-1-3-8(13)14/h6H,1-3,5H2,(H,11,12)(H,13,14)
InChIKeyZSZDIXJOJAGBBL-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.82
Rot. Bonds7

About 4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid

4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid (PubChem CID 80655446) has the molecular formula C9H11N3O4S2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid
PubChem CID80655446
Molecular FormulaC9H11N3O4S2
Molecular Weight289.34 g/mol
Exact Mass289.02
IUPAC Name4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESN#CCS(=O)(=O)Nc1nc(CCCC(=O)O)cs1
InChIInChI=1S/C9H11N3O4S2/c10-4-5-18(15,16)12-9-11-7(6-17-9)2-1-3-8(13)14/h6H,1-3,5H2,(H,11,12)(H,13,14)
InChIKeyZSZDIXJOJAGBBL-UHFFFAOYSA-N
XLogP0.82
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]butanoic acid
CID 80655396
4-[2-(thiophen-2-ylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655544
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656276
4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 114028540
4-[2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656217
methyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate
CID 80655416
4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 18322950
4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655849
4-[2-(2,2,2-trifluoroethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656087
4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655489
4-[2-(furan-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656079

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid (CID 80655446) is 4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid is N#CCS(=O)(=O)Nc1nc(CCCC(=O)O)cs1.
What is the InChIKey of 4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is ZSZDIXJOJAGBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S2/c10-4-5-18(15,16)12-9-11-7(6-17-9)2-1-3-8(13)14/h6H,1-3,5H2,(H,11,12)(H,13,14).
What are the key properties of 4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid?
4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 289.34 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 80655446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).