(5-amino-1,3-thiazol-4-yl)-methylsulfonylmethanone

C5H6N2O3S2 — CID 117214820

IUPAC(5-amino-1,3-thiazol-4-yl)-methylsulfonylmethanone
SMILESCS(=O)(=O)C(=O)c1ncsc1N
InChIInChI=1S/C5H6N2O3S2/c1-12(9,10)5(8)3-4(6)11-2-7-3/h2H,6H2,1H3
InChIKeyWKKRENNVVRXQAC-UHFFFAOYSA-N
MW206.25 g/mol
LogP-0.09
Rot. Bonds1

About (5-amino-1,3-thiazol-4-yl)-methylsulfonylmethanone

(5-amino-1,3-thiazol-4-yl)-methylsulfonylmethanone (PubChem CID 117214820) has the molecular formula C5H6N2O3S2 and a molecular weight of 206.25 g/mol. Its IUPAC name is (5-amino-1,3-thiazol-4-yl)-methylsulfonylmethanone.

Molecular Properties

Compound Name(5-amino-1,3-thiazol-4-yl)-methylsulfonylmethanone
PubChem CID117214820
Molecular FormulaC5H6N2O3S2
Molecular Weight206.25 g/mol
Exact Mass205.98
IUPAC Name(5-amino-1,3-thiazol-4-yl)-methylsulfonylmethanone
SMILESCS(=O)(=O)C(=O)c1ncsc1N
InChIInChI=1S/C5H6N2O3S2/c1-12(9,10)5(8)3-4(6)11-2-7-3/h2H,6H2,1H3
InChIKeyWKKRENNVVRXQAC-UHFFFAOYSA-N
XLogP-0.09
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-1,3-thiazole-4-carboxylate
CID 53408092
(5-aminothiadiazol-4-yl)-methylsulfonylmethanone
CID 117214823
5-amino-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 117214875
(5-amino-1,3-thiazol-4-yl)-piperazin-1-ylmethanone
CID 117214816
4-(ethylsulfonylmethyl)-1,3-thiazol-5-amine
CID 117214317
(5-amino-1,2-oxazol-3-yl)-methylsulfonylmethanone
CID 117214997
4-chloro-1,3-thiazol-5-amine
CID 69334889
1-[5-(trifluoromethyl)-1,3-thiazol-4-yl]ethanone
CID 59705103
methyl 5-chlorosulfonyl-1,3-thiazole-4-carboxylate
CID 15077125
(4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone
CID 117218916
(3-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone
CID 117215259
N-(3,5-dimethylphenyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 110857431

Frequently Asked Questions

What is the IUPAC name of (5-amino-1,3-thiazol-4-yl)-methylsulfonylmethanone?
The IUPAC name of (5-amino-1,3-thiazol-4-yl)-methylsulfonylmethanone (CID 117214820) is (5-amino-1,3-thiazol-4-yl)-methylsulfonylmethanone.
What is the SMILES notation for (5-amino-1,3-thiazol-4-yl)-methylsulfonylmethanone?
The canonical SMILES for (5-amino-1,3-thiazol-4-yl)-methylsulfonylmethanone is CS(=O)(=O)C(=O)c1ncsc1N.
What is the InChIKey of (5-amino-1,3-thiazol-4-yl)-methylsulfonylmethanone?
The InChIKey is WKKRENNVVRXQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3S2/c1-12(9,10)5(8)3-4(6)11-2-7-3/h2H,6H2,1H3.
What are the key properties of (5-amino-1,3-thiazol-4-yl)-methylsulfonylmethanone?
(5-amino-1,3-thiazol-4-yl)-methylsulfonylmethanone has a molecular weight of 206.25 g/mol, XLogP of -0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,3-thiazol-4-yl)-methylsulfonylmethanone is sourced from PubChem (CID 117214820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).