methyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate

C9H13NO2S2 — CID 89470254

IUPACmethyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(SC)sc1C(C)C
InChIInChI=1S/C9H13NO2S2/c1-5(2)7-6(8(11)12-3)10-9(13-4)14-7/h5H,1-4H3
InChIKeyJBYGIGREPLXXDV-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.78
Rot. Bonds3

About methyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 89470254) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID89470254
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Namemethyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(SC)sc1C(C)C
InChIInChI=1S/C9H13NO2S2/c1-5(2)7-6(8(11)12-3)10-9(13-4)14-7/h5H,1-4H3
InChIKeyJBYGIGREPLXXDV-UHFFFAOYSA-N
XLogP2.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 89470254) is methyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(SC)sc1C(C)C.
What is the InChIKey of methyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is JBYGIGREPLXXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-5(2)7-6(8(11)12-3)10-9(13-4)14-7/h5H,1-4H3.
What are the key properties of methyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 231.34 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 89470254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).