2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-methyl-1,3-thiazole-5-sulfonyl chloride

C7H7BrClN5O4S3 — CID 106466331

IUPAC2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-methyl-1,3-thiazole-5-sulfonyl chloride
SMILESCc1nc(NS(=O)(=O)c2c(Br)nnn2C)sc1S(=O)(=O)Cl
InChIInChI=1S/C7H7BrClN5O4S3/c1-3-6(20(9,15)16)19-7(10-3)12-21(17,18)5-4(8)11-13-14(5)2/h1-2H3,(H,10,12)
InChIKeyUEBNHIQQQPASHB-UHFFFAOYSA-N
MW436.72 g/mol
LogP1.07
Rot. Bonds4

About 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-methyl-1,3-thiazole-5-sulfonyl chloride

2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-methyl-1,3-thiazole-5-sulfonyl chloride (PubChem CID 106466331) has the molecular formula C7H7BrClN5O4S3 and a molecular weight of 436.72 g/mol. Its IUPAC name is 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-methyl-1,3-thiazole-5-sulfonyl chloride.

Molecular Properties

Compound Name2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-methyl-1,3-thiazole-5-sulfonyl chloride
PubChem CID106466331
Molecular FormulaC7H7BrClN5O4S3
Molecular Weight436.72 g/mol
Exact Mass434.85
IUPAC Name2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-methyl-1,3-thiazole-5-sulfonyl chloride
SMILESCc1nc(NS(=O)(=O)c2c(Br)nnn2C)sc1S(=O)(=O)Cl
InChIInChI=1S/C7H7BrClN5O4S3/c1-3-6(20(9,15)16)19-7(10-3)12-21(17,18)5-4(8)11-13-14(5)2/h1-2H3,(H,10,12)
InChIKeyUEBNHIQQQPASHB-UHFFFAOYSA-N
XLogP1.07
TPSA123.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.72
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-methyl-1,3-thiazole-5-sulfonyl chloride?
The IUPAC name of 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-methyl-1,3-thiazole-5-sulfonyl chloride (CID 106466331) is 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-methyl-1,3-thiazole-5-sulfonyl chloride.
What is the SMILES notation for 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-methyl-1,3-thiazole-5-sulfonyl chloride?
The canonical SMILES for 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-methyl-1,3-thiazole-5-sulfonyl chloride is Cc1nc(NS(=O)(=O)c2c(Br)nnn2C)sc1S(=O)(=O)Cl.
What is the InChIKey of 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-methyl-1,3-thiazole-5-sulfonyl chloride?
The InChIKey is UEBNHIQQQPASHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrClN5O4S3/c1-3-6(20(9,15)16)19-7(10-3)12-21(17,18)5-4(8)11-13-14(5)2/h1-2H3,(H,10,12).
What are the key properties of 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-methyl-1,3-thiazole-5-sulfonyl chloride?
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-methyl-1,3-thiazole-5-sulfonyl chloride has a molecular weight of 436.72 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-methyl-1,3-thiazole-5-sulfonyl chloride is sourced from PubChem (CID 106466331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).