methyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate

C9H6BrNO3S — CID 142396392

IUPACmethyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1ccc(Br)c2oc(=S)[nH]c12
InChIInChI=1S/C9H6BrNO3S/c1-13-8(12)4-2-3-5(10)7-6(4)11-9(15)14-7/h2-3H,1H3,(H,11,15)
InChIKeyRKJCNQNMHNHIMN-UHFFFAOYSA-N
MW288.12 g/mol
LogP3.04
Rot. Bonds1

About methyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate

methyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate (PubChem CID 142396392) has the molecular formula C9H6BrNO3S and a molecular weight of 288.12 g/mol. Its IUPAC name is methyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate
PubChem CID142396392
Molecular FormulaC9H6BrNO3S
Molecular Weight288.12 g/mol
Exact Mass286.93
IUPAC Namemethyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1ccc(Br)c2oc(=S)[nH]c12
InChIInChI=1S/C9H6BrNO3S/c1-13-8(12)4-2-3-5(10)7-6(4)11-9(15)14-7/h2-3H,1H3,(H,11,15)
InChIKeyRKJCNQNMHNHIMN-UHFFFAOYSA-N
XLogP3.04
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-bromo-7-methyl-1H-indole-3-carboxylate
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methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate
CID 71711059
methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate
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methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 4-bromo-2-(1H-indol-2-yl)benzoate
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methyl 4-bromo-2-ethenyl-3-fluorobenzoate
CID 163372057

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate (CID 142396392) is methyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate is COC(=O)c1ccc(Br)c2oc(=S)[nH]c12.
What is the InChIKey of methyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate?
The InChIKey is RKJCNQNMHNHIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3S/c1-13-8(12)4-2-3-5(10)7-6(4)11-9(15)14-7/h2-3H,1H3,(H,11,15).
What are the key properties of methyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate?
methyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate has a molecular weight of 288.12 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 142396392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).