5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one

C15H11N6O5S+ — CID 135538907

IUPAC5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(-[n+]2ccccc2)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1
InChIInChI=1S/C15H10N6O5S/c22-15-17-14(19-6-2-1-3-7-19)13(27-15)9-16-18-11-5-4-10(20(23)24)8-12(11)21(25)26/h1-9,18H/p+1
InChIKeyJXWLTCDOIYOQQR-UHFFFAOYSA-O
MW387.36 g/mol
LogP1.98
Rot. Bonds6

About 5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one

5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one (PubChem CID 135538907) has the molecular formula C15H11N6O5S+ and a molecular weight of 387.36 g/mol. Its IUPAC name is 5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one
PubChem CID135538907
Molecular FormulaC15H11N6O5S+
Molecular Weight387.36 g/mol
Exact Mass387.05
IUPAC Name5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(-[n+]2ccccc2)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1
InChIInChI=1S/C15H10N6O5S/c22-15-17-14(19-6-2-1-3-7-19)13(27-15)9-16-18-11-5-4-10(20(23)24)8-12(11)21(25)26/h1-9,18H/p+1
InChIKeyJXWLTCDOIYOQQR-UHFFFAOYSA-O
XLogP1.98
TPSA147.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_C(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-(3-methylpyridin-1-ium-1-yl)-3H-1,3-thiazol-2-one
CID 3370145
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-(2,4-dinitrophenyl)pyridin-1-ium-1-amine
CID 101076913
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126209455
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 5463188
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135580287
2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 5139236
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one (CID 135538907) is 5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one is O=c1[nH]c(-[n+]2ccccc2)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1.
What is the InChIKey of 5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one?
The InChIKey is JXWLTCDOIYOQQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H10N6O5S/c22-15-17-14(19-6-2-1-3-7-19)13(27-15)9-16-18-11-5-4-10(20(23)24)8-12(11)21(25)26/h1-9,18H/p+1.
What are the key properties of 5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one?
5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one has a molecular weight of 387.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one is sourced from PubChem (CID 135538907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).