3-chloro-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile

C12H13ClN4OS — CID 56804303

IUPAC3-chloro-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile
SMILESCN(C)C(CNc1snc(Cl)c1C#N)c1ccco1
InChIInChI=1S/C12H13ClN4OS/c1-17(2)9(10-4-3-5-18-10)7-15-12-8(6-14)11(13)16-19-12/h3-5,9,15H,7H2,1-2H3
InChIKeyUCRJDNIZBJENNI-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.98
Rot. Bonds5

About 3-chloro-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 56804303) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 3-chloro-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID56804303
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name3-chloro-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile
SMILESCN(C)C(CNc1snc(Cl)c1C#N)c1ccco1
InChIInChI=1S/C12H13ClN4OS/c1-17(2)9(10-4-3-5-18-10)7-15-12-8(6-14)11(13)16-19-12/h3-5,9,15H,7H2,1-2H3
InChIKeyUCRJDNIZBJENNI-UHFFFAOYSA-N
XLogP2.98
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile (CID 56804303) is 3-chloro-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile is CN(C)C(CNc1snc(Cl)c1C#N)c1ccco1.
What is the InChIKey of 3-chloro-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is UCRJDNIZBJENNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-17(2)9(10-4-3-5-18-10)7-15-12-8(6-14)11(13)16-19-12/h3-5,9,15H,7H2,1-2H3.
What are the key properties of 3-chloro-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 296.78 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 56804303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).