methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate

C13H12N2O5S — CID 43047664

IUPACmethyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)c(C)o1
InChIInChI=1S/C13H12N2O5S/c1-7-8(2)20-13(14-7)21-11-5-4-9(15(17)18)6-10(11)12(16)19-3/h4-6H,1-3H3
InChIKeySDJQEYFBCABFDH-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.14
Rot. Bonds4

About methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate

methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate (PubChem CID 43047664) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate
PubChem CID43047664
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Namemethyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)c(C)o1
InChIInChI=1S/C13H12N2O5S/c1-7-8(2)20-13(14-7)21-11-5-4-9(15(17)18)6-10(11)12(16)19-3/h4-6H,1-3H3
InChIKeySDJQEYFBCABFDH-UHFFFAOYSA-N
XLogP3.14
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate?
The IUPAC name of methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate (CID 43047664) is methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)c(C)o1.
What is the InChIKey of methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate?
The InChIKey is SDJQEYFBCABFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-7-8(2)20-13(14-7)21-11-5-4-9(15(17)18)6-10(11)12(16)19-3/h4-6H,1-3H3.
What are the key properties of methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate?
methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate has a molecular weight of 308.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 43047664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).