[5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate

C18H14BrN2O5S2- — CID 67346351

IUPAC[5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate
SMILESCc1nnc(C(c2cc(Br)ccc2Oc2cccc(CC(=O)O)c2)S(=O)[O-])s1
InChIInChI=1S/C18H15BrN2O5S2/c1-10-20-21-18(27-10)17(28(24)25)14-9-12(19)5-6-15(14)26-13-4-2-3-11(7-13)8-16(22)23/h2-7,9,17H,8H2,1H3,(H,22,23)(H,24,25)/p-1
InChIKeyXSDHQYBPLDQRRC-UHFFFAOYSA-M
MW482.36 g/mol
LogP4.00
Rot. Bonds7

About [5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate

[5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate (PubChem CID 67346351) has the molecular formula C18H14BrN2O5S2- and a molecular weight of 482.36 g/mol. Its IUPAC name is [5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate.

Molecular Properties

Compound Name[5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate
PubChem CID67346351
Molecular FormulaC18H14BrN2O5S2-
Molecular Weight482.36 g/mol
Exact Mass480.95
IUPAC Name[5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate
SMILESCc1nnc(C(c2cc(Br)ccc2Oc2cccc(CC(=O)O)c2)S(=O)[O-])s1
InChIInChI=1S/C18H15BrN2O5S2/c1-10-20-21-18(27-10)17(28(24)25)14-9-12(19)5-6-15(14)26-13-4-2-3-11(7-13)8-16(22)23/h2-7,9,17H,8H2,1H3,(H,22,23)(H,24,25)/p-1
InChIKeyXSDHQYBPLDQRRC-UHFFFAOYSA-M
XLogP4.00
TPSA112.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid
CID 61398093
methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate
CID 67347603
2-[3-[4-bromo-2-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid
CID 44610508
2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid
CID 44610512
2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid
CID 107931905
2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid
CID 44610199
methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate
CID 58237565
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
2-(3-trimethylsilyloxyphenyl)acetic acid
CID 167737399
1-(4-bromo-2-methylphenyl)-2-(3-methoxyphenyl)ethanone
CID 61078247
4-bromo-2-[3-(hydroxymethyl)phenoxy]benzamide
CID 114906895
2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid
CID 59644634

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate?
The IUPAC name of [5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate (CID 67346351) is [5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate.
What is the SMILES notation for [5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate?
The canonical SMILES for [5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate is Cc1nnc(C(c2cc(Br)ccc2Oc2cccc(CC(=O)O)c2)S(=O)[O-])s1.
What is the InChIKey of [5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate?
The InChIKey is XSDHQYBPLDQRRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15BrN2O5S2/c1-10-20-21-18(27-10)17(28(24)25)14-9-12(19)5-6-15(14)26-13-4-2-3-11(7-13)8-16(22)23/h2-7,9,17H,8H2,1H3,(H,22,23)(H,24,25)/p-1.
What are the key properties of [5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate?
[5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate has a molecular weight of 482.36 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate is sourced from PubChem (CID 67346351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).