[4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate

C22H19N3O5S — CID 2272791

IUPAC[4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2nccs2)ccc1OC(C)=O
InChIInChI=1S/C22H19N3O5S/c1-14(26)30-18-9-8-15(13-19(18)29-2)12-17(21(28)25-22-23-10-11-31-22)24-20(27)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,27)(H,23,25,28)/b17-12-
InChIKeySWOKBZZOTRCTBN-ATVHPVEESA-N
MW437.48 g/mol
LogP3.49
Rot. Bonds7

About [4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate

[4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 2272791) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is [4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID2272791
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name[4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2nccs2)ccc1OC(C)=O
InChIInChI=1S/C22H19N3O5S/c1-14(26)30-18-9-8-15(13-19(18)29-2)12-17(21(28)25-22-23-10-11-31-22)24-20(27)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,27)(H,23,25,28)/b17-12-
InChIKeySWOKBZZOTRCTBN-ATVHPVEESA-N
XLogP3.49
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate (CID 2272791) is [4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate is COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2nccs2)ccc1OC(C)=O.
What is the InChIKey of [4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is SWOKBZZOTRCTBN-ATVHPVEESA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-14(26)30-18-9-8-15(13-19(18)29-2)12-17(21(28)25-22-23-10-11-31-22)24-20(27)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,27)(H,23,25,28)/b17-12-.
What are the key properties of [4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate?
[4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 437.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-benzamido-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 2272791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).