[2-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

C13H11N3O5S — CID 11645459

IUPAC[2-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1c(C)cccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H11N3O5S/c1-7-4-3-5-9(11(7)21-8(2)17)12(18)15-13-14-6-10(22-13)16(19)20/h3-6H,1-2H3,(H,14,15,18)
InChIKeyMPONXFAKJYAZSY-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.54
Rot. Bonds4

About [2-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

[2-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 11645459) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is [2-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID11645459
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Name[2-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1c(C)cccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H11N3O5S/c1-7-4-3-5-9(11(7)21-8(2)17)12(18)15-13-14-6-10(22-13)16(19)20/h3-6H,1-2H3,(H,14,15,18)
InChIKeyMPONXFAKJYAZSY-UHFFFAOYSA-N
XLogP2.54
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 11645459) is [2-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1c(C)cccc1C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of [2-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is MPONXFAKJYAZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S/c1-7-4-3-5-9(11(7)21-8(2)17)12(18)15-13-14-6-10(22-13)16(19)20/h3-6H,1-2H3,(H,14,15,18).
What are the key properties of [2-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
[2-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 321.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 11645459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).