3-chloro-5-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-1,2-thiazole-4-carbonitrile

C13H14ClN3O2S — CID 133430297

IUPAC3-chloro-5-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-1,2-thiazole-4-carbonitrile
SMILESCOCCN(Cc1ccc(C)o1)c1snc(Cl)c1C#N
InChIInChI=1S/C13H14ClN3O2S/c1-9-3-4-10(19-9)8-17(5-6-18-2)13-11(7-15)12(14)16-20-13/h3-4H,5-6,8H2,1-2H3
InChIKeyWGXLWCZPPATUER-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.22
Rot. Bonds6

About 3-chloro-5-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 133430297) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-chloro-5-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID133430297
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name3-chloro-5-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-1,2-thiazole-4-carbonitrile
SMILESCOCCN(Cc1ccc(C)o1)c1snc(Cl)c1C#N
InChIInChI=1S/C13H14ClN3O2S/c1-9-3-4-10(19-9)8-17(5-6-18-2)13-11(7-15)12(14)16-20-13/h3-4H,5-6,8H2,1-2H3
InChIKeyWGXLWCZPPATUER-UHFFFAOYSA-N
XLogP3.22
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-1,2-thiazole-4-carbonitrile (CID 133430297) is 3-chloro-5-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-1,2-thiazole-4-carbonitrile is COCCN(Cc1ccc(C)o1)c1snc(Cl)c1C#N.
What is the InChIKey of 3-chloro-5-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is WGXLWCZPPATUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-9-3-4-10(19-9)8-17(5-6-18-2)13-11(7-15)12(14)16-20-13/h3-4H,5-6,8H2,1-2H3.
What are the key properties of 3-chloro-5-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 311.79 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133430297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).