1-(5-bromo-1,3-thiazol-2-yl)-3-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]urea

C13H10BrN3O3S3 — CID 42634696

IUPAC1-(5-bromo-1,3-thiazol-2-yl)-3-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]urea
SMILESCc1ccc2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2c1
InChIInChI=1S/C13H10BrN3O3S3/c1-7-2-3-9-8(4-7)5-11(21-9)23(19,20)17-12(18)16-13-15-6-10(14)22-13/h2-6H,1H3,(H2,15,16,17,18)
InChIKeyVUJCDWNPYWBSJU-UHFFFAOYSA-N
MW432.35 g/mol
LogP3.94
Rot. Bonds3

About 1-(5-bromo-1,3-thiazol-2-yl)-3-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]urea

1-(5-bromo-1,3-thiazol-2-yl)-3-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]urea (PubChem CID 42634696) has the molecular formula C13H10BrN3O3S3 and a molecular weight of 432.35 g/mol. Its IUPAC name is 1-(5-bromo-1,3-thiazol-2-yl)-3-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]urea.

Molecular Properties

Compound Name1-(5-bromo-1,3-thiazol-2-yl)-3-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]urea
PubChem CID42634696
Molecular FormulaC13H10BrN3O3S3
Molecular Weight432.35 g/mol
Exact Mass430.91
IUPAC Name1-(5-bromo-1,3-thiazol-2-yl)-3-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]urea
SMILESCc1ccc2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2c1
InChIInChI=1S/C13H10BrN3O3S3/c1-7-2-3-9-8(4-7)5-11(21-9)23(19,20)17-12(18)16-13-15-6-10(14)22-13/h2-6H,1H3,(H2,15,16,17,18)
InChIKeyVUJCDWNPYWBSJU-UHFFFAOYSA-N
XLogP3.94
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 53.94
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-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]urea?
The IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-3-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]urea (CID 42634696) is 1-(5-bromo-1,3-thiazol-2-yl)-3-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]urea.
What is the SMILES notation for 1-(5-bromo-1,3-thiazol-2-yl)-3-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]urea?
The canonical SMILES for 1-(5-bromo-1,3-thiazol-2-yl)-3-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]urea is Cc1ccc2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2c1.
What is the InChIKey of 1-(5-bromo-1,3-thiazol-2-yl)-3-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]urea?
The InChIKey is VUJCDWNPYWBSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3S3/c1-7-2-3-9-8(4-7)5-11(21-9)23(19,20)17-12(18)16-13-15-6-10(14)22-13/h2-6H,1H3,(H2,15,16,17,18).
What are the key properties of 1-(5-bromo-1,3-thiazol-2-yl)-3-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]urea?
1-(5-bromo-1,3-thiazol-2-yl)-3-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]urea has a molecular weight of 432.35 g/mol, XLogP of 3.94, 3 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-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]urea is sourced from PubChem (CID 42634696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).