methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate

C11H11ClN2O2S2 — CID 114140236

IUPACmethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NCCc2ccc(Cl)s2)n1
InChIInChI=1S/C11H11ClN2O2S2/c1-16-10(15)8-6-17-11(14-8)13-5-4-7-2-3-9(12)18-7/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyCXYYREWJBFWQLZ-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.30
Rot. Bonds5

About methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate

methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate (PubChem CID 114140236) has the molecular formula C11H11ClN2O2S2 and a molecular weight of 302.81 g/mol. Its IUPAC name is methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
PubChem CID114140236
Molecular FormulaC11H11ClN2O2S2
Molecular Weight302.81 g/mol
Exact Mass302.00
IUPAC Namemethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NCCc2ccc(Cl)s2)n1
InChIInChI=1S/C11H11ClN2O2S2/c1-16-10(15)8-6-17-11(14-8)13-5-4-7-2-3-9(12)18-7/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyCXYYREWJBFWQLZ-UHFFFAOYSA-N
XLogP3.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate (CID 114140236) is methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NCCc2ccc(Cl)s2)n1.
What is the InChIKey of methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is CXYYREWJBFWQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S2/c1-16-10(15)8-6-17-11(14-8)13-5-4-7-2-3-9(12)18-7/h2-3,6H,4-5H2,1H3,(H,13,14).
What are the key properties of methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate?
methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 302.81 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 114140236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).