methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate

C6H7NO2S2 — CID 165481836

IUPACmethyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CS)n1
InChIInChI=1S/C6H7NO2S2/c1-9-6(8)4-3-11-5(2-10)7-4/h3,10H,2H2,1H3
InChIKeyHDHHICGCDNVHMP-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.36
Rot. Bonds2

About methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate

methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate (PubChem CID 165481836) has the molecular formula C6H7NO2S2 and a molecular weight of 189.26 g/mol. Its IUPAC name is methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate
PubChem CID165481836
Molecular FormulaC6H7NO2S2
Molecular Weight189.26 g/mol
Exact Mass188.99
IUPAC Namemethyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CS)n1
InChIInChI=1S/C6H7NO2S2/c1-9-6(8)4-3-11-5(2-10)7-4/h3,10H,2H2,1H3
InChIKeyHDHHICGCDNVHMP-UHFFFAOYSA-N
XLogP1.36
TPSA39.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
CID 25067319
methyl 2-(2-methoxyethyl)-1,3-thiazole-4-carboxylate
CID 115422665
methyl 2-[[(2-methoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 110460512
methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 78918624
methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 53407511
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
methyl 2-(2-trimethylsilylethylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 165481196
methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 113306457
methyl 2-[(diethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylate
CID 110481709
methyl 2-(cyclopentylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422556
methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 110481468
4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid
CID 84770279

Frequently Asked Questions

What is the IUPAC name of methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate (CID 165481836) is methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(CS)n1.
What is the InChIKey of methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is HDHHICGCDNVHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S2/c1-9-6(8)4-3-11-5(2-10)7-4/h3,10H,2H2,1H3.
What are the key properties of methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate?
methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 189.26 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 165481836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).