2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

C22H20N2O5S — CID 59613917

IUPAC2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESCc1cc(COc2ccc(N3C(CC(=O)O)c4ccccc4S3(=O)=O)cc2)ccn1
InChIInChI=1S/C22H20N2O5S/c1-15-12-16(10-11-23-15)14-29-18-8-6-17(7-9-18)24-20(13-22(25)26)19-4-2-3-5-21(19)30(24,27)28/h2-12,20H,13-14H2,1H3,(H,25,26)
InChIKeySYBSMVOAPXGILQ-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.69
Rot. Bonds6

About 2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 59613917) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID59613917
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESCc1cc(COc2ccc(N3C(CC(=O)O)c4ccccc4S3(=O)=O)cc2)ccn1
InChIInChI=1S/C22H20N2O5S/c1-15-12-16(10-11-23-15)14-29-18-8-6-17(7-9-18)24-20(13-22(25)26)19-4-2-3-5-21(19)30(24,27)28/h2-12,20H,13-14H2,1H3,(H,25,26)
InChIKeySYBSMVOAPXGILQ-UHFFFAOYSA-N
XLogP3.69
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid with MolForge

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Related Compounds

2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 59613983
2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid
CID 59613929
2-[2-(4-chlorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 59613842
N-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide
CID 25117240
2-[1,1-dioxo-2-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
CID 25115633
N-[4-(2-methyl-4-pyridinyl)phenyl]-2-(4-phenylmethoxyphenyl)acetamide
CID 67308831
N-[(2R)-3-amino-2-(azepan-1-yl)-2-hydroxy-3-oxopropyl]-4-[(2-methyl-4-pyridinyl)methoxy]benzamide
CID 118873084
5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2968114
N-hydroxy-2-[2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]-1,3-dihydroisoindol-1-yl]acetamide;2-[2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]-1,3-dihydroisoindol-1-yl]acetic acid
CID 159429483
(2-methyl-4-pyridinyl)methylcarbamic acid
CID 89157251
tert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate
CID 58293968
4-[(4-phenylphenoxy)methyl]pyridin-2-amine
CID 62466234

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (CID 59613917) is 2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is Cc1cc(COc2ccc(N3C(CC(=O)O)c4ccccc4S3(=O)=O)cc2)ccn1.
What is the InChIKey of 2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is SYBSMVOAPXGILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-15-12-16(10-11-23-15)14-29-18-8-6-17(7-9-18)24-20(13-22(25)26)19-4-2-3-5-21(19)30(24,27)28/h2-12,20H,13-14H2,1H3,(H,25,26).
What are the key properties of 2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid has a molecular weight of 424.48 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 59613917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).