1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea

C13H16BrN3O3S3 — CID 24752507

IUPAC1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea
SMILESCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1CC(C)C
InChIInChI=1S/C13H16BrN3O3S3/c1-7(2)4-9-8(3)5-11(21-9)23(19,20)17-12(18)16-13-15-6-10(14)22-13/h5-7H,4H2,1-3H3,(H2,15,16,17,18)
InChIKeyPUQFGUSERAJQFU-UHFFFAOYSA-N
MW438.39 g/mol
LogP3.98
Rot. Bonds5

About 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea

1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea (PubChem CID 24752507) has the molecular formula C13H16BrN3O3S3 and a molecular weight of 438.39 g/mol. Its IUPAC name is 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea.

Molecular Properties

Compound Name1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea
PubChem CID24752507
Molecular FormulaC13H16BrN3O3S3
Molecular Weight438.39 g/mol
Exact Mass436.95
IUPAC Name1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea
SMILESCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1CC(C)C
InChIInChI=1S/C13H16BrN3O3S3/c1-7(2)4-9-8(3)5-11(21-9)23(19,20)17-12(18)16-13-15-6-10(14)22-13/h5-7H,4H2,1-3H3,(H2,15,16,17,18)
InChIKeyPUQFGUSERAJQFU-UHFFFAOYSA-N
XLogP3.98
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea?
The IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea (CID 24752507) is 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea.
What is the SMILES notation for 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea?
The canonical SMILES for 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea is Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1CC(C)C.
What is the InChIKey of 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea?
The InChIKey is PUQFGUSERAJQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3S3/c1-7(2)4-9-8(3)5-11(21-9)23(19,20)17-12(18)16-13-15-6-10(14)22-13/h5-7H,4H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea?
1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea has a molecular weight of 438.39 g/mol, XLogP of 3.98, 5 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-methyl-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea is sourced from PubChem (CID 24752507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).