5-(2,3-dihydro-1-benzofuran-3-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile

C13H11N3OS — CID 79375468

IUPAC5-(2,3-dihydro-1-benzofuran-3-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC2COc3ccccc32)c1C#N
InChIInChI=1S/C13H11N3OS/c1-8-10(6-14)13(18-16-8)15-11-7-17-12-5-3-2-4-9(11)12/h2-5,11,15H,7H2,1H3
InChIKeyKRUOVFLEQJKHTB-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.87
Rot. Bonds2

About 5-(2,3-dihydro-1-benzofuran-3-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile

5-(2,3-dihydro-1-benzofuran-3-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79375468) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 5-(2,3-dihydro-1-benzofuran-3-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2,3-dihydro-1-benzofuran-3-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79375468
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name5-(2,3-dihydro-1-benzofuran-3-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC2COc3ccccc32)c1C#N
InChIInChI=1S/C13H11N3OS/c1-8-10(6-14)13(18-16-8)15-11-7-17-12-5-3-2-4-9(11)12/h2-5,11,15H,7H2,1H3
InChIKeyKRUOVFLEQJKHTB-UHFFFAOYSA-N
XLogP2.87
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1-benzofuran-3-ylamino)-5,6-dimethylpyridazine-4-carbonitrile
CID 62065580
2-(2,3-dihydro-1-benzofuran-3-ylamino)-6-fluorobenzonitrile
CID 78983698
ethyl 3-amino-5-(2,3-dihydro-1-benzofuran-3-ylamino)-1,2-thiazole-4-carboxylate
CID 103381303
N-(2,3-dihydro-1-benzofuran-3-yl)-5,6-dimethylpyrazin-2-amine
CID 114475837
3-(2,3-dihydro-1-benzofuran-3-ylamino)benzonitrile
CID 104663697
2-(3,4-dihydro-2H-chromen-4-ylamino)-4,6-dimethylpyridine-3-carbonitrile
CID 60724407
5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375227
5-N-(2,3-dihydro-1-benzofuran-3-yl)-1,2,4-thiadiazole-3,5-diamine
CID 66279227
2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile
CID 82794901
4-bromo-2-(2,3-dihydro-1-benzofuran-3-ylamino)benzonitrile
CID 114901907
3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile
CID 107646947
N-(2,3-dihydro-1-benzofuran-3-yl)-5-methyl-1H-imidazol-2-amine
CID 106574438

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1-benzofuran-3-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(2,3-dihydro-1-benzofuran-3-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile (CID 79375468) is 5-(2,3-dihydro-1-benzofuran-3-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(2,3-dihydro-1-benzofuran-3-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(2,3-dihydro-1-benzofuran-3-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(NC2COc3ccccc32)c1C#N.
What is the InChIKey of 5-(2,3-dihydro-1-benzofuran-3-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is KRUOVFLEQJKHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-8-10(6-14)13(18-16-8)15-11-7-17-12-5-3-2-4-9(11)12/h2-5,11,15H,7H2,1H3.
What are the key properties of 5-(2,3-dihydro-1-benzofuran-3-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
5-(2,3-dihydro-1-benzofuran-3-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 257.32 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1-benzofuran-3-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).