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

C12H9ClN2O3S — CID 53309690

IUPAC[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ncc(Cl)s1
InChIInChI=1S/C12H9ClN2O3S/c1-7(16)18-9-5-3-2-4-8(9)11(17)15-12-14-6-10(13)19-12/h2-6H,1H3,(H,14,15,17)
InChIKeyBVLLRNZKAURPNA-UHFFFAOYSA-N
MW296.74 g/mol
LogP2.97
Rot. Bonds3

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

[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 53309690) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID53309690
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.74 g/mol
Exact Mass296.00
IUPAC Name[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ncc(Cl)s1
InChIInChI=1S/C12H9ClN2O3S/c1-7(16)18-9-5-3-2-4-8(9)11(17)15-12-14-6-10(13)19-12/h2-6H,1H3,(H,14,15,17)
InChIKeyBVLLRNZKAURPNA-UHFFFAOYSA-N
XLogP2.97
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 53309690) is [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1ncc(Cl)s1.
What is the InChIKey of [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is BVLLRNZKAURPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c1-7(16)18-9-5-3-2-4-8(9)11(17)15-12-14-6-10(13)19-12/h2-6H,1H3,(H,14,15,17).
What are the key properties of [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 296.74 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 53309690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).