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

C13H10N2OS — CID 116886209

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(-c2ccc3c(c2)CCO3)sc1C#N
InChIInChI=1S/C13H10N2OS/c1-8-12(7-14)17-13(15-8)10-2-3-11-9(6-10)4-5-16-11/h2-3,6H,4-5H2,1H3
InChIKeyMZEGHXGBUNCTDV-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.93
Rot. Bonds1

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

2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile (PubChem CID 116886209) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile
PubChem CID116886209
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(-c2ccc3c(c2)CCO3)sc1C#N
InChIInChI=1S/C13H10N2OS/c1-8-12(7-14)17-13(15-8)10-2-3-11-9(6-10)4-5-16-11/h2-3,6H,4-5H2,1H3
InChIKeyMZEGHXGBUNCTDV-UHFFFAOYSA-N
XLogP2.93
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 116868202
1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine
CID 61281712
N-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 61280929
1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]-N-methylethanamine
CID 62653372
2-(2,3-dihydro-1-benzofuran-5-yl)-4-propan-2-yl-1,3-thiazole
CID 58689212
2-(2,3-dihydro-1-benzofuran-5-yl)-5-methylaniline
CID 82766457
2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile
CID 96668019
2-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbenzimidazole-5-carbonitrile
CID 104712778
5-methyl-2,3-dihydro-1-benzofuran
CID 12725190
2-[4-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanol
CID 116852161
2-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]propan-2-ol
CID 116890568
4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile
CID 116865195

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile (CID 116886209) is 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile is Cc1nc(-c2ccc3c(c2)CCO3)sc1C#N.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile?
The InChIKey is MZEGHXGBUNCTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c1-8-12(7-14)17-13(15-8)10-2-3-11-9(6-10)4-5-16-11/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile?
2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile has a molecular weight of 242.30 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 116886209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).