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

C14H10BrFN4O3S3 — CID 24780310

IUPAC1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(6-fluoro-3-pyridinyl)-4-methylthiophen-2-yl]sulfonylurea
SMILESCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1-c1ccc(F)nc1
InChIInChI=1S/C14H10BrFN4O3S3/c1-7-4-11(25-12(7)8-2-3-10(16)17-5-8)26(22,23)20-13(21)19-14-18-6-9(15)24-14/h2-6H,1H3,(H2,18,19,20,21)
InChIKeyGFHDZJKEYHPWMJ-UHFFFAOYSA-N
MW477.36 g/mol
LogP3.99
Rot. Bonds4

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

1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(6-fluoro-3-pyridinyl)-4-methylthiophen-2-yl]sulfonylurea (PubChem CID 24780310) has the molecular formula C14H10BrFN4O3S3 and a molecular weight of 477.36 g/mol. Its IUPAC name is 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(6-fluoro-3-pyridinyl)-4-methylthiophen-2-yl]sulfonylurea.

Molecular Properties

Compound Name1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(6-fluoro-3-pyridinyl)-4-methylthiophen-2-yl]sulfonylurea
PubChem CID24780310
Molecular FormulaC14H10BrFN4O3S3
Molecular Weight477.36 g/mol
Exact Mass475.91
IUPAC Name1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(6-fluoro-3-pyridinyl)-4-methylthiophen-2-yl]sulfonylurea
SMILESCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1-c1ccc(F)nc1
InChIInChI=1S/C14H10BrFN4O3S3/c1-7-4-11(25-12(7)8-2-3-10(16)17-5-8)26(22,23)20-13(21)19-14-18-6-9(15)24-14/h2-6H,1H3,(H2,18,19,20,21)
InChIKeyGFHDZJKEYHPWMJ-UHFFFAOYSA-N
XLogP3.99
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(6-fluoro-3-pyridinyl)-4-methylthiophen-2-yl]sulfonylurea?
The IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(6-fluoro-3-pyridinyl)-4-methylthiophen-2-yl]sulfonylurea (CID 24780310) is 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(6-fluoro-3-pyridinyl)-4-methylthiophen-2-yl]sulfonylurea.
What is the SMILES notation for 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(6-fluoro-3-pyridinyl)-4-methylthiophen-2-yl]sulfonylurea?
The canonical SMILES for 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(6-fluoro-3-pyridinyl)-4-methylthiophen-2-yl]sulfonylurea is Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1-c1ccc(F)nc1.
What is the InChIKey of 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(6-fluoro-3-pyridinyl)-4-methylthiophen-2-yl]sulfonylurea?
The InChIKey is GFHDZJKEYHPWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN4O3S3/c1-7-4-11(25-12(7)8-2-3-10(16)17-5-8)26(22,23)20-13(21)19-14-18-6-9(15)24-14/h2-6H,1H3,(H2,18,19,20,21).
What are the key properties of 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(6-fluoro-3-pyridinyl)-4-methylthiophen-2-yl]sulfonylurea?
1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(6-fluoro-3-pyridinyl)-4-methylthiophen-2-yl]sulfonylurea has a molecular weight of 477.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(6-fluoro-3-pyridinyl)-4-methylthiophen-2-yl]sulfonylurea is sourced from PubChem (CID 24780310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).