N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide

C27H26N2O5S — CID 6519275

IUPACN-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C27H26N2O5S/c1-19-10-12-21(13-11-19)26(30)29-25(27(31)28-22-14-15-35(32,33)18-22)17-20-6-5-9-24(16-20)34-23-7-3-2-4-8-23/h2-13,16-17,22H,14-15,18H2,1H3,(H,28,31)(H,29,30)/b25-17-
InChIKeyAZKDYKXEDCLKDE-UQQQWYQISA-N
MW490.58 g/mol
LogP3.86
Rot. Bonds7

About N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide (PubChem CID 6519275) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
PubChem CID6519275
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC NameN-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C27H26N2O5S/c1-19-10-12-21(13-11-19)26(30)29-25(27(31)28-22-14-15-35(32,33)18-22)17-20-6-5-9-24(16-20)34-23-7-3-2-4-8-23/h2-13,16-17,22H,14-15,18H2,1H3,(H,28,31)(H,29,30)/b25-17-
InChIKeyAZKDYKXEDCLKDE-UQQQWYQISA-N
XLogP3.86
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7345085
N-[(Z)-3-(dimethylamino)-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
CID 75408821
N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 2274200
N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 2891941
N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-3-phenoxybenzamide
CID 51417817
N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 98143760
4-methyl-N-[(Z)-3-oxo-1-(3-phenoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2891594
N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 6514490
N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1375811
(E)-2-benzamido-3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 22148719
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide (CID 6519275) is N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is AZKDYKXEDCLKDE-UQQQWYQISA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-19-10-12-21(13-11-19)26(30)29-25(27(31)28-22-14-15-35(32,33)18-22)17-20-6-5-9-24(16-20)34-23-7-3-2-4-8-23/h2-13,16-17,22H,14-15,18H2,1H3,(H,28,31)(H,29,30)/b25-17-.
What are the key properties of N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 490.58 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 6519275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).