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

C18H14N4O3S — CID 139378000

IUPAC3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
SMILESO=C(/C=C/c1cccc(C(=O)Nc2nc(-c3ccncc3)cs2)c1)NO
InChIInChI=1S/C18H14N4O3S/c23-16(22-25)5-4-12-2-1-3-14(10-12)17(24)21-18-20-15(11-26-18)13-6-8-19-9-7-13/h1-11,25H,(H,22,23)(H,20,21,24)/b5-4+
InChIKeyMNXHWVOVMNAQTO-SNAWJCMRSA-N
MW366.40 g/mol
LogP2.98
Rot. Bonds5

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

3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 139378000) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
PubChem CID139378000
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
SMILESO=C(/C=C/c1cccc(C(=O)Nc2nc(-c3ccncc3)cs2)c1)NO
InChIInChI=1S/C18H14N4O3S/c23-16(22-25)5-4-12-2-1-3-14(10-12)17(24)21-18-20-15(11-26-18)13-6-8-19-9-7-13/h1-11,25H,(H,22,23)(H,20,21,24)/b5-4+
InChIKeyMNXHWVOVMNAQTO-SNAWJCMRSA-N
XLogP2.98
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

3-chloro-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 4115065
3-propan-2-ylsulfanyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 18587106
(E)-3-(3-bromophenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7948149
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-pyridin-3-ylbenzamide
CID 23557297
3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 5126698
3-acetamido-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzamide
CID 41190009
(E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride
CID 163326029
3,5-dichloro-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 5159271
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-phenylbenzamide
CID 23557298
3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
CID 142684609
N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoyl]benzamide
CID 88898768
3-acetamido-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8748170

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide (CID 139378000) is 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide is O=C(/C=C/c1cccc(C(=O)Nc2nc(-c3ccncc3)cs2)c1)NO.
What is the InChIKey of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide?
The InChIKey is MNXHWVOVMNAQTO-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H14N4O3S/c23-16(22-25)5-4-12-2-1-3-14(10-12)17(24)21-18-20-15(11-26-18)13-6-8-19-9-7-13/h1-11,25H,(H,22,23)(H,20,21,24)/b5-4+.
What are the key properties of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide?
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 366.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 139378000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).