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

C14H18BrN3O4S3 — CID 42633278

IUPAC1-(5-bromo-4-ethyl-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea
SMILESCCc1nc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)sc1Br
InChIInChI=1S/C14H18BrN3O4S3/c1-4-9-12(15)24-14(16-9)17-13(19)18-25(20,21)11-7-8(2)10(23-11)5-6-22-3/h7H,4-6H2,1-3H3,(H2,16,17,18,19)
InChIKeyJUXNGNPYPXIYBG-UHFFFAOYSA-N
MW468.42 g/mol
LogP3.54
Rot. Bonds7

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

1-(5-bromo-4-ethyl-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea (PubChem CID 42633278) has the molecular formula C14H18BrN3O4S3 and a molecular weight of 468.42 g/mol. Its IUPAC name is 1-(5-bromo-4-ethyl-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea.

Molecular Properties

Compound Name1-(5-bromo-4-ethyl-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea
PubChem CID42633278
Molecular FormulaC14H18BrN3O4S3
Molecular Weight468.42 g/mol
Exact Mass466.96
IUPAC Name1-(5-bromo-4-ethyl-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea
SMILESCCc1nc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)sc1Br
InChIInChI=1S/C14H18BrN3O4S3/c1-4-9-12(15)24-14(16-9)17-13(19)18-25(20,21)11-7-8(2)10(23-11)5-6-22-3/h7H,4-6H2,1-3H3,(H2,16,17,18,19)
InChIKeyJUXNGNPYPXIYBG-UHFFFAOYSA-N
XLogP3.54
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-ethyl-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea?
The IUPAC name of 1-(5-bromo-4-ethyl-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea (CID 42633278) is 1-(5-bromo-4-ethyl-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea.
What is the SMILES notation for 1-(5-bromo-4-ethyl-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea?
The canonical SMILES for 1-(5-bromo-4-ethyl-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea is CCc1nc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)sc1Br.
What is the InChIKey of 1-(5-bromo-4-ethyl-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea?
The InChIKey is JUXNGNPYPXIYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O4S3/c1-4-9-12(15)24-14(16-9)17-13(19)18-25(20,21)11-7-8(2)10(23-11)5-6-22-3/h7H,4-6H2,1-3H3,(H2,16,17,18,19).
What are the key properties of 1-(5-bromo-4-ethyl-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea?
1-(5-bromo-4-ethyl-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea has a molecular weight of 468.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-ethyl-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea is sourced from PubChem (CID 42633278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).