2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole

C19H18N2OS — CID 6490146

IUPAC2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole
SMILESCN1CC=C(/C=C/c2ccc(-c3nc4ccccc4s3)o2)CC1
InChIInChI=1S/C19H18N2OS/c1-21-12-10-14(11-13-21)6-7-15-8-9-17(22-15)19-20-16-4-2-3-5-18(16)23-19/h2-10H,11-13H2,1H3/b7-6+
InChIKeyBCEFSJNCRSCTJL-VOTSOKGWSA-N
MW322.43 g/mol
LogP4.83
Rot. Bonds3

About 2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole

2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole (PubChem CID 6490146) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole
PubChem CID6490146
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole
SMILESCN1CC=C(/C=C/c2ccc(-c3nc4ccccc4s3)o2)CC1
InChIInChI=1S/C19H18N2OS/c1-21-12-10-14(11-13-21)6-7-15-8-9-17(22-15)19-20-16-4-2-3-5-18(16)23-19/h2-10H,11-13H2,1H3/b7-6+
InChIKeyBCEFSJNCRSCTJL-VOTSOKGWSA-N
XLogP4.83
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole (CID 6490146) is 2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole is CN1CC=C(/C=C/c2ccc(-c3nc4ccccc4s3)o2)CC1.
What is the InChIKey of 2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole?
The InChIKey is BCEFSJNCRSCTJL-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-21-12-10-14(11-13-21)6-7-15-8-9-17(22-15)19-20-16-4-2-3-5-18(16)23-19/h2-10H,11-13H2,1H3/b7-6+.
What are the key properties of 2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole?
2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole has a molecular weight of 322.43 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]furan-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 6490146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).