3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile

C7H8ClN3OS — CID 47214811

IUPAC3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile
SMILESCOCCNc1snc(Cl)c1C#N
InChIInChI=1S/C7H8ClN3OS/c1-12-3-2-10-7-5(4-9)6(8)11-13-7/h10H,2-3H2,1H3
InChIKeyKQJWMITZMLAZJE-UHFFFAOYSA-N
MW217.68 g/mol
LogP1.73
Rot. Bonds4

About 3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile

3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 47214811) has the molecular formula C7H8ClN3OS and a molecular weight of 217.68 g/mol. Its IUPAC name is 3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile
PubChem CID47214811
Molecular FormulaC7H8ClN3OS
Molecular Weight217.68 g/mol
Exact Mass217.01
IUPAC Name3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile
SMILESCOCCNc1snc(Cl)c1C#N
InChIInChI=1S/C7H8ClN3OS/c1-12-3-2-10-7-5(4-9)6(8)11-13-7/h10H,2-3H2,1H3
InChIKeyKQJWMITZMLAZJE-UHFFFAOYSA-N
XLogP1.73
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile (CID 47214811) is 3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile is COCCNc1snc(Cl)c1C#N.
What is the InChIKey of 3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is KQJWMITZMLAZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3OS/c1-12-3-2-10-7-5(4-9)6(8)11-13-7/h10H,2-3H2,1H3.
What are the key properties of 3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 217.68 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 47214811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).