ethane;methyl 5-methylsulfonyl-1,3-thiazole-2-carboxylate

C10H19NO4S2 — CID 176706752

IUPACethane;methyl 5-methylsulfonyl-1,3-thiazole-2-carboxylate
SMILESCC.CC.COC(=O)c1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C6H7NO4S2.2C2H6/c1-11-6(8)5-7-3-4(12-5)13(2,9)10;2*1-2/h3H,1-2H3;2*1-2H3
InChIKeyVHIITHZMSFSSHR-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.39
Rot. Bonds2

About ethane;methyl 5-methylsulfonyl-1,3-thiazole-2-carboxylate

ethane;methyl 5-methylsulfonyl-1,3-thiazole-2-carboxylate (PubChem CID 176706752) has the molecular formula C10H19NO4S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethane;methyl 5-methylsulfonyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-methylsulfonyl-1,3-thiazole-2-carboxylate
PubChem CID176706752
Molecular FormulaC10H19NO4S2
Molecular Weight281.40 g/mol
Exact Mass281.08
IUPAC Nameethane;methyl 5-methylsulfonyl-1,3-thiazole-2-carboxylate
SMILESCC.CC.COC(=O)c1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C6H7NO4S2.2C2H6/c1-11-6(8)5-7-3-4(12-5)13(2,9)10;2*1-2/h3H,1-2H3;2*1-2H3
InChIKeyVHIITHZMSFSSHR-UHFFFAOYSA-N
XLogP2.39
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 5-(chlorosulfonyl)thiazole-2-carboxylate
CID 168898841
Methyl 5-(tributylstannyl)thiazole-2-carboxylate
CID 46840006
Methyl 5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-thiazole-2-carboxylate
CID 57276937
Methyl 2-(1,3-thiazol-5-ylsulfonylamino)acetate
CID 90758859
Ethyl 5-methylsulfanyl-1,3-thiazole-2-carboxylate
CID 149704873
CID 163271848
CID 163271848
Methyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylate
CID 164907541
Butyl-(2-methoxycarbonyl-1,3-thiazol-5-yl)tin
CID 167386507
Methyl 5-methylsulfinyl-1,3-thiazole-2-carboxylate
CID 168792312
methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylate
CID 168792530
Methyl 5-methylsulfanyl-1,3-thiazole-2-carboxylate
CID 168792607
5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid
CID 168792745

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-methylsulfonyl-1,3-thiazole-2-carboxylate?
The IUPAC name of ethane;methyl 5-methylsulfonyl-1,3-thiazole-2-carboxylate (CID 176706752) is ethane;methyl 5-methylsulfonyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethane;methyl 5-methylsulfonyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethane;methyl 5-methylsulfonyl-1,3-thiazole-2-carboxylate is CC.CC.COC(=O)c1ncc(S(C)(=O)=O)s1.
What is the InChIKey of ethane;methyl 5-methylsulfonyl-1,3-thiazole-2-carboxylate?
The InChIKey is VHIITHZMSFSSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4S2.2C2H6/c1-11-6(8)5-7-3-4(12-5)13(2,9)10;2*1-2/h3H,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl 5-methylsulfonyl-1,3-thiazole-2-carboxylate?
ethane;methyl 5-methylsulfonyl-1,3-thiazole-2-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-methylsulfonyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 176706752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).