4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid

C22H20N2O5S — CID 54214798

IUPAC4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid
SMILESCC(C)c1cc(C(=O)C=CC(=O)O)ccc1OCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C22H20N2O5S/c1-13(2)15-11-14(17(25)8-10-21(27)28)7-9-18(15)29-12-20(26)24-22-23-16-5-3-4-6-19(16)30-22/h3-11,13H,12H2,1-2H3,(H,27,28)(H,23,24,26)
InChIKeyPYKJWGCJJKQGJZ-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.26
Rot. Bonds8

About 4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid

4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid (PubChem CID 54214798) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid
PubChem CID54214798
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid
SMILESCC(C)c1cc(C(=O)C=CC(=O)O)ccc1OCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C22H20N2O5S/c1-13(2)15-11-14(17(25)8-10-21(27)28)7-9-18(15)29-12-20(26)24-22-23-16-5-3-4-6-19(16)30-22/h3-11,13H,12H2,1-2H3,(H,27,28)(H,23,24,26)
InChIKeyPYKJWGCJJKQGJZ-UHFFFAOYSA-N
XLogP4.26
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2-propan-2-ylphenoxy)acetamide
CID 35569922
(2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid
CID 104876136
2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 19202324
N-(1,3-benzothiazol-2-yl)-2-(2-bromo-4-chlorophenoxy)acetamide
CID 1289042
4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid
CID 54187924
N-(1,3-benzothiazol-2-yl)-2-(4-bromo-2,5-dimethylphenoxy)acetamide
CID 1253918
2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-butyl-1,3-benzothiazol-2-yl)acetamide
CID 19210040
N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 7793934
5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
CID 55156366
N-(1,3-benzothiazol-2-yl)-3-ethoxy-4-methoxybenzamide
CID 8882491
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 7924308
2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 1075300

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid (CID 54214798) is 4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid is CC(C)c1cc(C(=O)C=CC(=O)O)ccc1OCC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid?
The InChIKey is PYKJWGCJJKQGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-13(2)15-11-14(17(25)8-10-21(27)28)7-9-18(15)29-12-20(26)24-22-23-16-5-3-4-6-19(16)30-22/h3-11,13H,12H2,1-2H3,(H,27,28)(H,23,24,26).
What are the key properties of 4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid?
4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid has a molecular weight of 424.48 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54214798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).