4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine

C11H11BrN2O2S2 — CID 79399756

IUPAC4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine
SMILESCS(=O)(=O)c1ccc(CNc2nc(Br)cs2)cc1
InChIInChI=1S/C11H11BrN2O2S2/c1-18(15,16)9-4-2-8(3-5-9)6-13-11-14-10(12)7-17-11/h2-5,7H,6H2,1H3,(H,13,14)
InChIKeyVQPGUXSCCNIZDD-UHFFFAOYSA-N
MW347.26 g/mol
LogP2.92
Rot. Bonds4

About 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine

4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 79399756) has the molecular formula C11H11BrN2O2S2 and a molecular weight of 347.26 g/mol. Its IUPAC name is 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine
PubChem CID79399756
Molecular FormulaC11H11BrN2O2S2
Molecular Weight347.26 g/mol
Exact Mass345.94
IUPAC Name4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine
SMILESCS(=O)(=O)c1ccc(CNc2nc(Br)cs2)cc1
InChIInChI=1S/C11H11BrN2O2S2/c1-18(15,16)9-4-2-8(3-5-9)6-13-11-14-10(12)7-17-11/h2-5,7H,6H2,1H3,(H,13,14)
InChIKeyVQPGUXSCCNIZDD-UHFFFAOYSA-N
XLogP2.92
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine (CID 79399756) is 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine is CS(=O)(=O)c1ccc(CNc2nc(Br)cs2)cc1.
What is the InChIKey of 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is VQPGUXSCCNIZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S2/c1-18(15,16)9-4-2-8(3-5-9)6-13-11-14-10(12)7-17-11/h2-5,7H,6H2,1H3,(H,13,14).
What are the key properties of 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine?
4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 347.26 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 79399756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).