6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole

C19H21NOS — CID 123600745

IUPAC6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole
SMILESC=C(c1ccc2nc(-c3ccc(C)s3)oc2c1)C(CC)CC
InChIInChI=1S/C19H21NOS/c1-5-14(6-2)13(4)15-8-9-16-17(11-15)21-19(20-16)18-10-7-12(3)22-18/h7-11,14H,4-6H2,1-3H3
InChIKeySXZDCQIFKXYSKY-UHFFFAOYSA-N
MW311.45 g/mol
LogP6.31
Rot. Bonds5

About 6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole

6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole (PubChem CID 123600745) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is 6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole
PubChem CID123600745
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole
SMILESC=C(c1ccc2nc(-c3ccc(C)s3)oc2c1)C(CC)CC
InChIInChI=1S/C19H21NOS/c1-5-14(6-2)13(4)15-8-9-16-17(11-15)21-19(20-16)18-10-7-12(3)22-18/h7-11,14H,4-6H2,1-3H3
InChIKeySXZDCQIFKXYSKY-UHFFFAOYSA-N
XLogP6.31
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.45
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol
CID 142246971
2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid
CID 83949134
3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid
CID 67466234
2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357317
2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357319
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
2-(3-methyl-1,2-oxazol-5-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357611
3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one
CID 67466384
2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile
CID 116923733
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
ethyl 5-amino-2-(5-methylthiophen-2-yl)-1,3-oxazole-4-carboxylate
CID 66009506
2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine
CID 62276683

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole?
The IUPAC name of 6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole (CID 123600745) is 6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole?
The canonical SMILES for 6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole is C=C(c1ccc2nc(-c3ccc(C)s3)oc2c1)C(CC)CC.
What is the InChIKey of 6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole?
The InChIKey is SXZDCQIFKXYSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c1-5-14(6-2)13(4)15-8-9-16-17(11-15)21-19(20-16)18-10-7-12(3)22-18/h7-11,14H,4-6H2,1-3H3.
What are the key properties of 6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole?
6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole has a molecular weight of 311.45 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 123600745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).