2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid

C14H12N4O4S4 — CID 87547245

IUPAC2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCSc1nccc(-c2ccc(S(=O)(=O)Nc3nc(CC(=O)O)cs3)s2)n1
InChIInChI=1S/C14H12N4O4S4/c1-23-13-15-5-4-9(17-13)10-2-3-12(25-10)26(21,22)18-14-16-8(7-24-14)6-11(19)20/h2-5,7H,6H2,1H3,(H,16,18)(H,19,20)
InChIKeyDOMGKBBAVMELSZ-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.81
Rot. Bonds7

About 2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87547245) has the molecular formula C14H12N4O4S4 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID87547245
Molecular FormulaC14H12N4O4S4
Molecular Weight428.54 g/mol
Exact Mass427.97
IUPAC Name2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCSc1nccc(-c2ccc(S(=O)(=O)Nc3nc(CC(=O)O)cs3)s2)n1
InChIInChI=1S/C14H12N4O4S4/c1-23-13-15-5-4-9(17-13)10-2-3-12(25-10)26(21,22)18-14-16-8(7-24-14)6-11(19)20/h2-5,7H,6H2,1H3,(H,16,18)(H,19,20)
InChIKeyDOMGKBBAVMELSZ-UHFFFAOYSA-N
XLogP2.81
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 103099582
3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid
CID 66799915
2-[2-(methylsulfamoylamino)-1,3-thiazol-4-yl]acetic acid
CID 114805146
2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 87546649
2-[2-(pyridin-3-ylsulfonylamino)-1,3-thiazol-4-yl]acetic acid
CID 24701768
2-[2-[(4-fluoro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 43344111
2-[2-[(2,4-difluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 43328550
2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 87546952
2-[2-(propylsulfonylamino)-1,3-thiazol-4-yl]acetic acid
CID 16777075
(2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide
CID 87660540
2-[2-[(3-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 81264697
2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 83023966

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid (CID 87547245) is 2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid is CSc1nccc(-c2ccc(S(=O)(=O)Nc3nc(CC(=O)O)cs3)s2)n1.
What is the InChIKey of 2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is DOMGKBBAVMELSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4S4/c1-23-13-15-5-4-9(17-13)10-2-3-12(25-10)26(21,22)18-14-16-8(7-24-14)6-11(19)20/h2-5,7H,6H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 428.54 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87547245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).