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

C12H13ClN2O3S — CID 61478614

IUPACmethyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)c2ccc(C)o2)nc1Cl
InChIInChI=1S/C12H13ClN2O3S/c1-6-4-5-8(18-6)7(2)14-12-15-10(13)9(19-12)11(16)17-3/h4-5,7H,1-3H3,(H,14,15)
InChIKeyQTXYQGPEYYSFJE-UHFFFAOYSA-N
MW300.77 g/mol
LogP3.66
Rot. Bonds4

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

methyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate (PubChem CID 61478614) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is methyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate
PubChem CID61478614
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Namemethyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)c2ccc(C)o2)nc1Cl
InChIInChI=1S/C12H13ClN2O3S/c1-6-4-5-8(18-6)7(2)14-12-15-10(13)9(19-12)11(16)17-3/h4-5,7H,1-3H3,(H,14,15)
InChIKeyQTXYQGPEYYSFJE-UHFFFAOYSA-N
XLogP3.66
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate (CID 61478614) is methyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(C)c2ccc(C)o2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is QTXYQGPEYYSFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-6-4-5-8(18-6)7(2)14-12-15-10(13)9(19-12)11(16)17-3/h4-5,7H,1-3H3,(H,14,15).
What are the key properties of methyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 300.77 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 61478614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).