5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde

C12H8N2O3S — CID 116867302

IUPAC5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde
SMILESCc1sc(C=O)nc1-c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H8N2O3S/c1-6-11(14-10(5-15)18-6)7-2-3-9-8(4-7)13-12(16)17-9/h2-5H,1H3,(H,13,16)
InChIKeyHEHSQECVFUWQOV-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.37
Rot. Bonds2

About 5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde

5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde (PubChem CID 116867302) has the molecular formula C12H8N2O3S and a molecular weight of 260.27 g/mol. Its IUPAC name is 5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde
PubChem CID116867302
Molecular FormulaC12H8N2O3S
Molecular Weight260.27 g/mol
Exact Mass260.03
IUPAC Name5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde
SMILESCc1sc(C=O)nc1-c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H8N2O3S/c1-6-11(14-10(5-15)18-6)7-2-3-9-8(4-7)13-12(16)17-9/h2-5H,1H3,(H,13,16)
InChIKeyHEHSQECVFUWQOV-UHFFFAOYSA-N
XLogP2.37
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde
CID 116867298
5-(2,5-dimethylphenyl)-3H-1,3-benzoxazol-2-one
CID 82084268
5-(2-bromo-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 116968071
2,3-dimethyl-6-(2-oxo-3H-1,3-benzoxazol-6-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39200863
5-(5-hydrazinyl-4-methyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one
CID 116887829
6-[5-methyl-2-[2-(methylamino)ethyl]-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 82103001
6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde
CID 116857787
4-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde
CID 116867303
5-pyridin-4-yl-3H-1,3-benzoxazol-2-one
CID 12851329
5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one
CID 116856803
2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile
CID 116857937
5-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116867590

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde (CID 116867302) is 5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde is Cc1sc(C=O)nc1-c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde?
The InChIKey is HEHSQECVFUWQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S/c1-6-11(14-10(5-15)18-6)7-2-3-9-8(4-7)13-12(16)17-9/h2-5H,1H3,(H,13,16).
What are the key properties of 5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde?
5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde has a molecular weight of 260.27 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 116867302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).