ethyl 2-[2-[(4-bromo-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate

C14H15BrN2O4S2 — CID 10180344

IUPACethyl 2-[2-[(4-bromo-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Br)cc2C)n1
InChIInChI=1S/C14H15BrN2O4S2/c1-3-21-13(18)7-11-8-22-14(16-11)17-23(19,20)12-5-4-10(15)6-9(12)2/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyCWRLDLCBUSKDDE-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.12
Rot. Bonds6

About ethyl 2-[2-[(4-bromo-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(4-bromo-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 10180344) has the molecular formula C14H15BrN2O4S2 and a molecular weight of 419.32 g/mol. Its IUPAC name is ethyl 2-[2-[(4-bromo-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-bromo-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
PubChem CID10180344
Molecular FormulaC14H15BrN2O4S2
Molecular Weight419.32 g/mol
Exact Mass417.97
IUPAC Nameethyl 2-[2-[(4-bromo-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Br)cc2C)n1
InChIInChI=1S/C14H15BrN2O4S2/c1-3-21-13(18)7-11-8-22-14(16-11)17-23(19,20)12-5-4-10(15)6-9(12)2/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyCWRLDLCBUSKDDE-UHFFFAOYSA-N
XLogP3.12
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-bromo-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-bromo-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate (CID 10180344) is ethyl 2-[2-[(4-bromo-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-bromo-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-bromo-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Br)cc2C)n1.
What is the InChIKey of ethyl 2-[2-[(4-bromo-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is CWRLDLCBUSKDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4S2/c1-3-21-13(18)7-11-8-22-14(16-11)17-23(19,20)12-5-4-10(15)6-9(12)2/h4-6,8H,3,7H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-[2-[(4-bromo-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(4-bromo-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 419.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-bromo-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 10180344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).