1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]sulfonylurea

C16H12BrFN4O3S2 — CID 24752505

IUPAC1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]sulfonylurea
SMILESCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccc(F)nc1
InChIInChI=1S/C16H12BrFN4O3S2/c1-9-6-11(3-4-12(9)10-2-5-14(18)19-7-10)27(24,25)22-15(23)21-16-20-8-13(17)26-16/h2-8H,1H3,(H2,20,21,22,23)
InChIKeyMGILTQRFNXGDIM-UHFFFAOYSA-N
MW471.33 g/mol
LogP3.93
Rot. Bonds4

About 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]sulfonylurea

1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]sulfonylurea (PubChem CID 24752505) has the molecular formula C16H12BrFN4O3S2 and a molecular weight of 471.33 g/mol. Its IUPAC name is 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]sulfonylurea.

Molecular Properties

Compound Name1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]sulfonylurea
PubChem CID24752505
Molecular FormulaC16H12BrFN4O3S2
Molecular Weight471.33 g/mol
Exact Mass469.95
IUPAC Name1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]sulfonylurea
SMILESCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccc(F)nc1
InChIInChI=1S/C16H12BrFN4O3S2/c1-9-6-11(3-4-12(9)10-2-5-14(18)19-7-10)27(24,25)22-15(23)21-16-20-8-13(17)26-16/h2-8H,1H3,(H2,20,21,22,23)
InChIKeyMGILTQRFNXGDIM-UHFFFAOYSA-N
XLogP3.93
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]sulfonylurea?
The IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]sulfonylurea (CID 24752505) is 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]sulfonylurea.
What is the SMILES notation for 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]sulfonylurea?
The canonical SMILES for 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]sulfonylurea is Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccc(F)nc1.
What is the InChIKey of 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]sulfonylurea?
The InChIKey is MGILTQRFNXGDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN4O3S2/c1-9-6-11(3-4-12(9)10-2-5-14(18)19-7-10)27(24,25)22-15(23)21-16-20-8-13(17)26-16/h2-8H,1H3,(H2,20,21,22,23).
What are the key properties of 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]sulfonylurea?
1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]sulfonylurea has a molecular weight of 471.33 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]sulfonylurea is sourced from PubChem (CID 24752505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).