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

C11H12BrN3O4S3 — CID 24752788

IUPAC1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(methoxymethyl)-4-methylthiophen-2-yl]sulfonylurea
SMILESCOCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIInChI=1S/C11H12BrN3O4S3/c1-6-3-9(20-7(6)5-19-2)22(17,18)15-10(16)14-11-13-4-8(12)21-11/h3-4H,5H2,1-2H3,(H2,13,14,15,16)
InChIKeyTXHZITANBAJZEM-UHFFFAOYSA-N
MW426.34 g/mol
LogP2.93
Rot. Bonds5

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

1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(methoxymethyl)-4-methylthiophen-2-yl]sulfonylurea (PubChem CID 24752788) has the molecular formula C11H12BrN3O4S3 and a molecular weight of 426.34 g/mol. Its IUPAC name is 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(methoxymethyl)-4-methylthiophen-2-yl]sulfonylurea.

Molecular Properties

Compound Name1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(methoxymethyl)-4-methylthiophen-2-yl]sulfonylurea
PubChem CID24752788
Molecular FormulaC11H12BrN3O4S3
Molecular Weight426.34 g/mol
Exact Mass424.92
IUPAC Name1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(methoxymethyl)-4-methylthiophen-2-yl]sulfonylurea
SMILESCOCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIInChI=1S/C11H12BrN3O4S3/c1-6-3-9(20-7(6)5-19-2)22(17,18)15-10(16)14-11-13-4-8(12)21-11/h3-4H,5H2,1-2H3,(H2,13,14,15,16)
InChIKeyTXHZITANBAJZEM-UHFFFAOYSA-N
XLogP2.93
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(methoxymethyl)-4-methylthiophen-2-yl]sulfonylurea?
The IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(methoxymethyl)-4-methylthiophen-2-yl]sulfonylurea (CID 24752788) is 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(methoxymethyl)-4-methylthiophen-2-yl]sulfonylurea.
What is the SMILES notation for 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(methoxymethyl)-4-methylthiophen-2-yl]sulfonylurea?
The canonical SMILES for 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(methoxymethyl)-4-methylthiophen-2-yl]sulfonylurea is COCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C.
What is the InChIKey of 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(methoxymethyl)-4-methylthiophen-2-yl]sulfonylurea?
The InChIKey is TXHZITANBAJZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4S3/c1-6-3-9(20-7(6)5-19-2)22(17,18)15-10(16)14-11-13-4-8(12)21-11/h3-4H,5H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(methoxymethyl)-4-methylthiophen-2-yl]sulfonylurea?
1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(methoxymethyl)-4-methylthiophen-2-yl]sulfonylurea has a molecular weight of 426.34 g/mol, XLogP of 2.93, 5 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-(methoxymethyl)-4-methylthiophen-2-yl]sulfonylurea is sourced from PubChem (CID 24752788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).