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

C8H13NO2S — CID 162444471

IUPACethane;methyl 5-methyl-1,2-thiazole-3-carboxylate
SMILESCC.COC(=O)c1cc(C)sn1
InChIInChI=1S/C6H7NO2S.C2H6/c1-4-3-5(7-10-4)6(8)9-2;1-2/h3H,1-2H3;1-2H3
InChIKeyBIAFAVAEWLRXPP-UHFFFAOYSA-N
MW187.26 g/mol
LogP2.26
Rot. Bonds1

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

ethane;methyl 5-methyl-1,2-thiazole-3-carboxylate (PubChem CID 162444471) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is ethane;methyl 5-methyl-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-methyl-1,2-thiazole-3-carboxylate
PubChem CID162444471
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Nameethane;methyl 5-methyl-1,2-thiazole-3-carboxylate
SMILESCC.COC(=O)c1cc(C)sn1
InChIInChI=1S/C6H7NO2S.C2H6/c1-4-3-5(7-10-4)6(8)9-2;1-2/h3H,1-2H3;1-2H3
InChIKeyBIAFAVAEWLRXPP-UHFFFAOYSA-N
XLogP2.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-1,2-thiazole-3-carboxylic acid
CID 55300483
Methyl 3-methyl-5-isothiazolecarboxylate
CID 119098318
5-(Methoxycarbonyl)-1,2-thiazole-3-carboxylic acid
CID 117218321
Methyl 3-formyl-1,2-thiazole-5-carboxylate
CID 165990224
Methyl 3-(bromomethyl)-1,2-thiazole-5-carboxylate
CID 165994953
Methyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate
CID 166088459
Ethyl 5-cyano-1,2-thiazole-3-carboxylate
CID 12704496
(3-Methyl-1,2-thiazol-5-yl)methyl 3-methyl-1,2-thiazole-5-carboxylate
CID 57879633
Ethyl 5-(methoxymethyl)-1,2-thiazole-3-carboxylate
CID 67890602
Ethyl 5-butylisothiazole-3-carboxylate
CID 90326186
Ethyl 5-ethyl-3-isothiazolecarboxylate
CID 118946361
Ethyl 3-methyl-1,2-thiazole-5-carboxylate
CID 123594091

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-methyl-1,2-thiazole-3-carboxylate?
The IUPAC name of ethane;methyl 5-methyl-1,2-thiazole-3-carboxylate (CID 162444471) is ethane;methyl 5-methyl-1,2-thiazole-3-carboxylate.
What is the SMILES notation for ethane;methyl 5-methyl-1,2-thiazole-3-carboxylate?
The canonical SMILES for ethane;methyl 5-methyl-1,2-thiazole-3-carboxylate is CC.COC(=O)c1cc(C)sn1.
What is the InChIKey of ethane;methyl 5-methyl-1,2-thiazole-3-carboxylate?
The InChIKey is BIAFAVAEWLRXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S.C2H6/c1-4-3-5(7-10-4)6(8)9-2;1-2/h3H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 5-methyl-1,2-thiazole-3-carboxylate?
ethane;methyl 5-methyl-1,2-thiazole-3-carboxylate has a molecular weight of 187.26 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-methyl-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 162444471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).