[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;pentanedioic acid

C17H17N3O9S — CID 139147142

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;pentanedioic acid
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.O=C(O)CCCC(=O)O
InChIInChI=1S/C12H9N3O5S.C5H8O4/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19;6-4(7)2-1-3-5(8)9/h2-6H,1H3,(H,13,14,17);1-3H2,(H,6,7)(H,8,9)
InChIKeyYQVKSZICTGIZMD-UHFFFAOYSA-N
MW439.40 g/mol
LogP2.55
Rot. Bonds8

About [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;pentanedioic acid

[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;pentanedioic acid (PubChem CID 139147142) has the molecular formula C17H17N3O9S and a molecular weight of 439.40 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;pentanedioic acid.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;pentanedioic acid
PubChem CID139147142
Molecular FormulaC17H17N3O9S
Molecular Weight439.40 g/mol
Exact Mass439.07
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;pentanedioic acid
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.O=C(O)CCCC(=O)O
InChIInChI=1S/C12H9N3O5S.C5H8O4/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19;6-4(7)2-1-3-5(8)9/h2-6H,1H3,(H,13,14,17);1-3H2,(H,6,7)(H,8,9)
InChIKeyYQVKSZICTGIZMD-UHFFFAOYSA-N
XLogP2.55
TPSA186.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;pentanedioic acid?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;pentanedioic acid (CID 139147142) is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;pentanedioic acid.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;pentanedioic acid?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;pentanedioic acid is CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.O=C(O)CCCC(=O)O.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;pentanedioic acid?
The InChIKey is YQVKSZICTGIZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5S.C5H8O4/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19;6-4(7)2-1-3-5(8)9/h2-6H,1H3,(H,13,14,17);1-3H2,(H,6,7)(H,8,9).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;pentanedioic acid?
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;pentanedioic acid has a molecular weight of 439.40 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;pentanedioic acid is sourced from PubChem (CID 139147142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).