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

C28H24N6O14S2 — CID 139147141

IUPACbutanedioic acid;bis([2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate)
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.O=C(O)CCC(=O)O
InChIInChI=1S/2C12H9N3O5S.C4H6O4/c2*1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19;5-3(6)1-2-4(7)8/h2*2-6H,1H3,(H,13,14,17);1-2H2,(H,5,6)(H,7,8)
InChIKeyPUSLHUIOUGVJKD-UHFFFAOYSA-N
MW732.66 g/mol
LogP4.39
Rot. Bonds11

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

butanedioic acid;bis([2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate) (PubChem CID 139147141) has the molecular formula C28H24N6O14S2 and a molecular weight of 732.66 g/mol. Its IUPAC name is butanedioic acid;bis([2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate).

Molecular Properties

Compound Namebutanedioic acid;bis([2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate)
PubChem CID139147141
Molecular FormulaC28H24N6O14S2
Molecular Weight732.66 g/mol
Exact Mass732.08
IUPAC Namebutanedioic acid;bis([2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate)
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.O=C(O)CCC(=O)O
InChIInChI=1S/2C12H9N3O5S.C4H6O4/c2*1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19;5-3(6)1-2-4(7)8/h2*2-6H,1H3,(H,13,14,17);1-2H2,(H,5,6)(H,7,8)
InChIKeyPUSLHUIOUGVJKD-UHFFFAOYSA-N
XLogP4.39
TPSA297.46 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.66
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 butanedioic acid;bis([2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate)?
The IUPAC name of butanedioic acid;bis([2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate) (CID 139147141) is butanedioic acid;bis([2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate).
What is the SMILES notation for butanedioic acid;bis([2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate)?
The canonical SMILES for butanedioic acid;bis([2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate) is CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis([2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate)?
The InChIKey is PUSLHUIOUGVJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H9N3O5S.C4H6O4/c2*1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19;5-3(6)1-2-4(7)8/h2*2-6H,1H3,(H,13,14,17);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis([2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate)?
butanedioic acid;bis([2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate) has a molecular weight of 732.66 g/mol, XLogP of 4.39, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis([2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate) is sourced from PubChem (CID 139147141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).