(1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol

C16H13NO2S — CID 142246971

IUPAC(1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol
SMILESC=C/C=C(\O)c1ccc2nc(-c3ccc(C)s3)oc2c1
InChIInChI=1S/C16H13NO2S/c1-3-4-13(18)11-6-7-12-14(9-11)19-16(17-12)15-8-5-10(2)20-15/h3-9,18H,1H2,2H3/b13-4-
InChIKeyOJSFMCRYJYOANI-PQMHYQBVSA-N
MW283.35 g/mol
LogP4.95
Rot. Bonds3

About (1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol

(1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol (PubChem CID 142246971) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is (1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol.

Molecular Properties

Compound Name(1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol
PubChem CID142246971
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name(1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol
SMILESC=C/C=C(\O)c1ccc2nc(-c3ccc(C)s3)oc2c1
InChIInChI=1S/C16H13NO2S/c1-3-4-13(18)11-6-7-12-14(9-11)19-16(17-12)15-8-5-10(2)20-15/h3-9,18H,1H2,2H3/b13-4-
InChIKeyOJSFMCRYJYOANI-PQMHYQBVSA-N
XLogP4.95
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol with MolForge

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Related Compounds

6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole
CID 123600745
(1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol
CID 142246987
2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid
CID 83949134
2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357319
2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine
CID 62276683
2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357317
2-(3-methyl-1,2-oxazol-5-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357611
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole
CID 163667445
7-methoxy-2-(5-methylthiophen-2-yl)-1,3-benzoxazole
CID 10467053
2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
CID 116918123
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol?
The IUPAC name of (1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol (CID 142246971) is (1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol.
What is the SMILES notation for (1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol?
The canonical SMILES for (1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol is C=C/C=C(\O)c1ccc2nc(-c3ccc(C)s3)oc2c1.
What is the InChIKey of (1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol?
The InChIKey is OJSFMCRYJYOANI-PQMHYQBVSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-3-4-13(18)11-6-7-12-14(9-11)19-16(17-12)15-8-5-10(2)20-15/h3-9,18H,1H2,2H3/b13-4-.
What are the key properties of (1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol?
(1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol has a molecular weight of 283.35 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol is sourced from PubChem (CID 142246971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).