2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide

C12H9Br2ClN2O2S — CID 51355445

IUPAC2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide
SMILESCONC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C12H9Br2ClN2O2S/c1-19-17-11(18)9-8(10(13)14)16-12(20-9)6-2-4-7(15)5-3-6/h2-5,10H,1H3,(H,17,18)
InChIKeyFSASYKQPMXHUHP-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.54
Rot. Bonds4

About 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide

2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide (PubChem CID 51355445) has the molecular formula C12H9Br2ClN2O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide
PubChem CID51355445
Molecular FormulaC12H9Br2ClN2O2S
Molecular Weight440.54 g/mol
Exact Mass437.84
IUPAC Name2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide
SMILESCONC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C12H9Br2ClN2O2S/c1-19-17-11(18)9-8(10(13)14)16-12(20-9)6-2-4-7(15)5-3-6/h2-5,10H,1H3,(H,17,18)
InChIKeyFSASYKQPMXHUHP-UHFFFAOYSA-N
XLogP4.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide (CID 51355445) is 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide is CONC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br.
What is the InChIKey of 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide?
The InChIKey is FSASYKQPMXHUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2ClN2O2S/c1-19-17-11(18)9-8(10(13)14)16-12(20-9)6-2-4-7(15)5-3-6/h2-5,10H,1H3,(H,17,18).
What are the key properties of 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide?
2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 51355445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).