2-[(2-bromo-5-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride

C11H7BrClFN2O3S2 — CID 63946023

IUPAC2-[(2-bromo-5-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride
SMILESCc1nc(NC(=O)c2cc(F)ccc2Br)sc1S(=O)(=O)Cl
InChIInChI=1S/C11H7BrClFN2O3S2/c1-5-10(21(13,18)19)20-11(15-5)16-9(17)7-4-6(14)2-3-8(7)12/h2-4H,1H3,(H,15,16,17)
InChIKeyJESDLEYKJKDTSK-UHFFFAOYSA-N
MW413.68 g/mol
LogP3.53
Rot. Bonds3

About 2-[(2-bromo-5-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride

2-[(2-bromo-5-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride (PubChem CID 63946023) has the molecular formula C11H7BrClFN2O3S2 and a molecular weight of 413.68 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride
PubChem CID63946023
Molecular FormulaC11H7BrClFN2O3S2
Molecular Weight413.68 g/mol
Exact Mass411.88
IUPAC Name2-[(2-bromo-5-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride
SMILESCc1nc(NC(=O)c2cc(F)ccc2Br)sc1S(=O)(=O)Cl
InChIInChI=1S/C11H7BrClFN2O3S2/c1-5-10(21(13,18)19)20-11(15-5)16-9(17)7-4-6(14)2-3-8(7)12/h2-4H,1H3,(H,15,16,17)
InChIKeyJESDLEYKJKDTSK-UHFFFAOYSA-N
XLogP3.53
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.68
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride?
The IUPAC name of 2-[(2-bromo-5-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride (CID 63946023) is 2-[(2-bromo-5-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride.
What is the SMILES notation for 2-[(2-bromo-5-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride?
The canonical SMILES for 2-[(2-bromo-5-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride is Cc1nc(NC(=O)c2cc(F)ccc2Br)sc1S(=O)(=O)Cl.
What is the InChIKey of 2-[(2-bromo-5-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride?
The InChIKey is JESDLEYKJKDTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClFN2O3S2/c1-5-10(21(13,18)19)20-11(15-5)16-9(17)7-4-6(14)2-3-8(7)12/h2-4H,1H3,(H,15,16,17).
What are the key properties of 2-[(2-bromo-5-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride?
2-[(2-bromo-5-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride has a molecular weight of 413.68 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride is sourced from PubChem (CID 63946023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).