2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid

C12H8BrNO3S2 — CID 139610965

IUPAC2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1=NC(=Cc2ccccc2Br)C(=O)S1
InChIInChI=1S/C12H8BrNO3S2/c13-8-4-2-1-3-7(8)5-9-11(17)19-12(14-9)18-6-10(15)16/h1-5H,6H2,(H,15,16)
InChIKeyBNPJPRIBSOZSCU-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.24
Rot. Bonds3

About 2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid

2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid (PubChem CID 139610965) has the molecular formula C12H8BrNO3S2 and a molecular weight of 358.24 g/mol. Its IUPAC name is 2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
PubChem CID139610965
Molecular FormulaC12H8BrNO3S2
Molecular Weight358.24 g/mol
Exact Mass356.91
IUPAC Name2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1=NC(=Cc2ccccc2Br)C(=O)S1
InChIInChI=1S/C12H8BrNO3S2/c13-8-4-2-1-3-7(8)5-9-11(17)19-12(14-9)18-6-10(15)16/h1-5H,6H2,(H,15,16)
InChIKeyBNPJPRIBSOZSCU-UHFFFAOYSA-N
XLogP3.24
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid (CID 139610965) is 2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSC1=NC(=Cc2ccccc2Br)C(=O)S1.
What is the InChIKey of 2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is BNPJPRIBSOZSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO3S2/c13-8-4-2-1-3-7(8)5-9-11(17)19-12(14-9)18-6-10(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid?
2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 358.24 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 139610965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).