3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide

C15H16N4O4S — CID 20835033

IUPAC3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide
SMILESCC(=O)NNc1nc(C)c(C(=O)/C=C/c2cccc([NH+]([O-])O)c2)s1
InChIInChI=1S/C15H16N4O4S/c1-9-14(24-15(16-9)18-17-10(2)20)13(21)7-6-11-4-3-5-12(8-11)19(22)23/h3-8,19,22H,1-2H3,(H,16,18)(H,17,20)/b7-6+
InChIKeyJDMIHADSSCHZKO-VOTSOKGWSA-N
MW348.38 g/mol
LogP1.21
Rot. Bonds6

About 3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide

3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide (PubChem CID 20835033) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide
PubChem CID20835033
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide
SMILESCC(=O)NNc1nc(C)c(C(=O)/C=C/c2cccc([NH+]([O-])O)c2)s1
InChIInChI=1S/C15H16N4O4S/c1-9-14(24-15(16-9)18-17-10(2)20)13(21)7-6-11-4-3-5-12(8-11)19(22)23/h3-8,19,22H,1-2H3,(H,16,18)(H,17,20)/b7-6+
InChIKeyJDMIHADSSCHZKO-VOTSOKGWSA-N
XLogP1.21
TPSA118.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-[(Z)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea
CID 136766398
1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea
CID 135499277
[4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea
CID 4162863
[(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea
CID 135751885
N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide
CID 6025788
(E)-3-(3-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 135812145
(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 52946930
(E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 14003546
2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine
CID 135499276
4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid
CID 78414592
N-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide
CID 6034064
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 8797787

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide (CID 20835033) is 3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide is CC(=O)NNc1nc(C)c(C(=O)/C=C/c2cccc([NH+]([O-])O)c2)s1.
What is the InChIKey of 3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide?
The InChIKey is JDMIHADSSCHZKO-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-9-14(24-15(16-9)18-17-10(2)20)13(21)7-6-11-4-3-5-12(8-11)19(22)23/h3-8,19,22H,1-2H3,(H,16,18)(H,17,20)/b7-6+.
What are the key properties of 3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide?
3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide has a molecular weight of 348.38 g/mol, XLogP of 1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 20835033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).