methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate

C9H7NO3S — CID 130950941

IUPACmethyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate
SMILESCOC(=O)c1nc2cccc(S)c2o1
InChIInChI=1S/C9H7NO3S/c1-12-9(11)8-10-5-3-2-4-6(14)7(5)13-8/h2-4,14H,1H3
InChIKeyIOLASKIGKJMUDQ-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.90
Rot. Bonds1

About methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate

methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate (PubChem CID 130950941) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate
PubChem CID130950941
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Namemethyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate
SMILESCOC(=O)c1nc2cccc(S)c2o1
InChIInChI=1S/C9H7NO3S/c1-12-9(11)8-10-5-3-2-4-6(14)7(5)13-8/h2-4,14H,1H3
InChIKeyIOLASKIGKJMUDQ-UHFFFAOYSA-N
XLogP1.90
TPSA52.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-bromo-1,3-benzoxazole-2-carboxylate
CID 130133419
ethyl 7-nitro-1,3-benzoxazole-2-carboxylate
CID 19994719
1-(7-hydroxy-1,3-benzoxazol-2-yl)ethanone
CID 119005497
2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone
CID 131317894
1-[7-(difluoromethoxy)-1,3-benzoxazol-2-yl]ethanone
CID 118992474
methyl 4-methoxy-1,3-benzoxazole-2-carboxylate
CID 135000177
methyl benzo[e][1,3]benzoxazole-2-carboxylate
CID 83387453
methyl 8-sulfanylquinoline-2-carboxylate
CID 13378243
(E)-3-(7-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632664
2-acetyl-1,3-benzoxazole-7-carboxamide
CID 119020331
dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate
CID 14088399
2-acetyl-1,3-benzoxazole-7-carbaldehyde
CID 130851785

Frequently Asked Questions

What is the IUPAC name of methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate?
The IUPAC name of methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate (CID 130950941) is methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate.
What is the SMILES notation for methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate?
The canonical SMILES for methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate is COC(=O)c1nc2cccc(S)c2o1.
What is the InChIKey of methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate?
The InChIKey is IOLASKIGKJMUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c1-12-9(11)8-10-5-3-2-4-6(14)7(5)13-8/h2-4,14H,1H3.
What are the key properties of methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate?
methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate has a molecular weight of 209.23 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate is sourced from PubChem (CID 130950941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).