4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

C24H19N5O3S — CID 44572582

IUPAC4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1)NO
InChIInChI=1S/C24H19N5O3S/c30-22(29-32)11-8-16-6-9-17(10-7-16)23(31)27-19-4-1-5-20(13-19)28-24-26-15-21(33-24)18-3-2-12-25-14-18/h1-15,32H,(H,26,28)(H,27,31)(H,29,30)/b11-8+
InChIKeyDVPOFWNODQBJNT-DHZHZOJOSA-N
MW457.52 g/mol
LogP4.72
Rot. Bonds7

About 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (PubChem CID 44572582) has the molecular formula C24H19N5O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
PubChem CID44572582
Molecular FormulaC24H19N5O3S
Molecular Weight457.52 g/mol
Exact Mass457.12
IUPAC Name4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1)NO
InChIInChI=1S/C24H19N5O3S/c30-22(29-32)11-8-16-6-9-17(10-7-16)23(31)27-19-4-1-5-20(13-19)28-24-26-15-21(33-24)18-3-2-12-25-14-18/h1-15,32H,(H,26,28)(H,27,31)(H,29,30)/b11-8+
InChIKeyDVPOFWNODQBJNT-DHZHZOJOSA-N
XLogP4.72
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (CID 44572582) is 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is O=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1)NO.
What is the InChIKey of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The InChIKey is DVPOFWNODQBJNT-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H19N5O3S/c30-22(29-32)11-8-16-6-9-17(10-7-16)23(31)27-19-4-1-5-20(13-19)28-24-26-15-21(33-24)18-3-2-12-25-14-18/h1-15,32H,(H,26,28)(H,27,31)(H,29,30)/b11-8+.
What are the key properties of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide has a molecular weight of 457.52 g/mol, XLogP of 4.72, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 44572582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).