1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonylurea

C12H12BrN3O3S2 — CID 24752215

IUPAC1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonylurea
SMILESCCc1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIInChI=1S/C12H12BrN3O3S2/c1-2-8-4-3-5-9(6-8)21(18,19)16-11(17)15-12-14-7-10(13)20-12/h3-7H,2H2,1H3,(H2,14,15,16,17)
InChIKeyCDARLLLKPJHKBU-UHFFFAOYSA-N
MW390.28 g/mol
LogP2.98
Rot. Bonds4

About 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonylurea

1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonylurea (PubChem CID 24752215) has the molecular formula C12H12BrN3O3S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonylurea
PubChem CID24752215
Molecular FormulaC12H12BrN3O3S2
Molecular Weight390.28 g/mol
Exact Mass388.95
IUPAC Name1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonylurea
SMILESCCc1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIInChI=1S/C12H12BrN3O3S2/c1-2-8-4-3-5-9(6-8)21(18,19)16-11(17)15-12-14-7-10(13)20-12/h3-7H,2H2,1H3,(H2,14,15,16,17)
InChIKeyCDARLLLKPJHKBU-UHFFFAOYSA-N
XLogP2.98
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonylurea?
The IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonylurea (CID 24752215) is 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonylurea.
What is the SMILES notation for 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonylurea?
The canonical SMILES for 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonylurea is CCc1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1.
What is the InChIKey of 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonylurea?
The InChIKey is CDARLLLKPJHKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3S2/c1-2-8-4-3-5-9(6-8)21(18,19)16-11(17)15-12-14-7-10(13)20-12/h3-7H,2H2,1H3,(H2,14,15,16,17).
What are the key properties of 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonylurea?
1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonylurea has a molecular weight of 390.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethylphenyl)sulfonylurea is sourced from PubChem (CID 24752215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).