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

C12H8ClN3O5S — CID 50908293

IUPAC[4-chloro-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H8ClN3O5S/c1-6(17)21-9-3-2-7(13)4-8(9)11(18)15-12-14-5-10(22-12)16(19)20/h2-5H,1H3,(H,14,15,18)
InChIKeyKGAAKIVKRMTHHH-UHFFFAOYSA-N
MW341.73 g/mol
LogP2.88
Rot. Bonds4

About [4-chloro-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

[4-chloro-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 50908293) has the molecular formula C12H8ClN3O5S and a molecular weight of 341.73 g/mol. Its IUPAC name is [4-chloro-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-chloro-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID50908293
Molecular FormulaC12H8ClN3O5S
Molecular Weight341.73 g/mol
Exact Mass340.99
IUPAC Name[4-chloro-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H8ClN3O5S/c1-6(17)21-9-3-2-7(13)4-8(9)11(18)15-12-14-5-10(22-12)16(19)20/h2-5H,1H3,(H,14,15,18)
InChIKeyKGAAKIVKRMTHHH-UHFFFAOYSA-N
XLogP2.88
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.73
LogP ≤ 52.88
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 [4-chloro-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [4-chloro-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 50908293) is [4-chloro-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-chloro-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [4-chloro-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of [4-chloro-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is KGAAKIVKRMTHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O5S/c1-6(17)21-9-3-2-7(13)4-8(9)11(18)15-12-14-5-10(22-12)16(19)20/h2-5H,1H3,(H,14,15,18).
What are the key properties of [4-chloro-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
[4-chloro-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 341.73 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 50908293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).