(2-bromophenyl) 2-phenyl-1,3-thiazole-5-carboxylate

C16H10BrNO2S — CID 155544221

IUPAC(2-bromophenyl) 2-phenyl-1,3-thiazole-5-carboxylate
SMILESO=C(Oc1ccccc1Br)c1cnc(-c2ccccc2)s1
InChIInChI=1S/C16H10BrNO2S/c17-12-8-4-5-9-13(12)20-16(19)14-10-18-15(21-14)11-6-2-1-3-7-11/h1-10H
InChIKeyUDCZGDUTNOCHBD-UHFFFAOYSA-N
MW360.23 g/mol
LogP4.79
Rot. Bonds3

About (2-bromophenyl) 2-phenyl-1,3-thiazole-5-carboxylate

(2-bromophenyl) 2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 155544221) has the molecular formula C16H10BrNO2S and a molecular weight of 360.23 g/mol. Its IUPAC name is (2-bromophenyl) 2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(2-bromophenyl) 2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID155544221
Molecular FormulaC16H10BrNO2S
Molecular Weight360.23 g/mol
Exact Mass358.96
IUPAC Name(2-bromophenyl) 2-phenyl-1,3-thiazole-5-carboxylate
SMILESO=C(Oc1ccccc1Br)c1cnc(-c2ccccc2)s1
InChIInChI=1S/C16H10BrNO2S/c17-12-8-4-5-9-13(12)20-16(19)14-10-18-15(21-14)11-6-2-1-3-7-11/h1-10H
InChIKeyUDCZGDUTNOCHBD-UHFFFAOYSA-N
XLogP4.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromophenyl) 2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (2-bromophenyl) 2-phenyl-1,3-thiazole-5-carboxylate (CID 155544221) is (2-bromophenyl) 2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (2-bromophenyl) 2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (2-bromophenyl) 2-phenyl-1,3-thiazole-5-carboxylate is O=C(Oc1ccccc1Br)c1cnc(-c2ccccc2)s1.
What is the InChIKey of (2-bromophenyl) 2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is UDCZGDUTNOCHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO2S/c17-12-8-4-5-9-13(12)20-16(19)14-10-18-15(21-14)11-6-2-1-3-7-11/h1-10H.
What are the key properties of (2-bromophenyl) 2-phenyl-1,3-thiazole-5-carboxylate?
(2-bromophenyl) 2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 360.23 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) 2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155544221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).