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

C17H16BrN3O4S3 — CID 24752643

IUPAC1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxy-2-methylphenyl)-4-methylthiophen-2-yl]sulfonylurea
SMILESCOc1ccc(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)c(C)c1
InChIInChI=1S/C17H16BrN3O4S3/c1-9-6-11(25-3)4-5-12(9)15-10(2)7-14(27-15)28(23,24)21-16(22)20-17-19-8-13(18)26-17/h4-8H,1-3H3,(H2,19,20,21,22)
InChIKeyKCBMMYUZSJZEEC-UHFFFAOYSA-N
MW502.44 g/mol
LogP4.77
Rot. Bonds5

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

1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxy-2-methylphenyl)-4-methylthiophen-2-yl]sulfonylurea (PubChem CID 24752643) has the molecular formula C17H16BrN3O4S3 and a molecular weight of 502.44 g/mol. Its IUPAC name is 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxy-2-methylphenyl)-4-methylthiophen-2-yl]sulfonylurea.

Molecular Properties

Compound Name1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxy-2-methylphenyl)-4-methylthiophen-2-yl]sulfonylurea
PubChem CID24752643
Molecular FormulaC17H16BrN3O4S3
Molecular Weight502.44 g/mol
Exact Mass500.95
IUPAC Name1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxy-2-methylphenyl)-4-methylthiophen-2-yl]sulfonylurea
SMILESCOc1ccc(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)c(C)c1
InChIInChI=1S/C17H16BrN3O4S3/c1-9-6-11(25-3)4-5-12(9)15-10(2)7-14(27-15)28(23,24)21-16(22)20-17-19-8-13(18)26-17/h4-8H,1-3H3,(H2,19,20,21,22)
InChIKeyKCBMMYUZSJZEEC-UHFFFAOYSA-N
XLogP4.77
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.77
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-(4-methoxy-2-methylphenyl)-4-methylthiophen-2-yl]sulfonylurea?
The IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxy-2-methylphenyl)-4-methylthiophen-2-yl]sulfonylurea (CID 24752643) is 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxy-2-methylphenyl)-4-methylthiophen-2-yl]sulfonylurea.
What is the SMILES notation for 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxy-2-methylphenyl)-4-methylthiophen-2-yl]sulfonylurea?
The canonical SMILES for 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxy-2-methylphenyl)-4-methylthiophen-2-yl]sulfonylurea is COc1ccc(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)c(C)c1.
What is the InChIKey of 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxy-2-methylphenyl)-4-methylthiophen-2-yl]sulfonylurea?
The InChIKey is KCBMMYUZSJZEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4S3/c1-9-6-11(25-3)4-5-12(9)15-10(2)7-14(27-15)28(23,24)21-16(22)20-17-19-8-13(18)26-17/h4-8H,1-3H3,(H2,19,20,21,22).
What are the key properties of 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxy-2-methylphenyl)-4-methylthiophen-2-yl]sulfonylurea?
1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxy-2-methylphenyl)-4-methylthiophen-2-yl]sulfonylurea has a molecular weight of 502.44 g/mol, XLogP of 4.77, 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-(4-methoxy-2-methylphenyl)-4-methylthiophen-2-yl]sulfonylurea is sourced from PubChem (CID 24752643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).