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

C16H13N6O5S+ — CID 3370145

IUPAC5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-(3-methylpyridin-1-ium-1-yl)-3H-1,3-thiazol-2-one
SMILESCc1ccc[n+](-c2[nH]c(=O)sc2C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H12N6O5S/c1-10-3-2-6-20(9-10)15-14(28-16(23)18-15)8-17-19-12-5-4-11(21(24)25)7-13(12)22(26)27/h2-9,19H,1H3/p+1
InChIKeyQJZAVPHRUAAORY-UHFFFAOYSA-O
MW401.38 g/mol
LogP2.28
Rot. Bonds6

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

5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-(3-methylpyridin-1-ium-1-yl)-3H-1,3-thiazol-2-one (PubChem CID 3370145) has the molecular formula C16H13N6O5S+ and a molecular weight of 401.38 g/mol. Its IUPAC name is 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-(3-methylpyridin-1-ium-1-yl)-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-(3-methylpyridin-1-ium-1-yl)-3H-1,3-thiazol-2-one
PubChem CID3370145
Molecular FormulaC16H13N6O5S+
Molecular Weight401.38 g/mol
Exact Mass401.07
IUPAC Name5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-(3-methylpyridin-1-ium-1-yl)-3H-1,3-thiazol-2-one
SMILESCc1ccc[n+](-c2[nH]c(=O)sc2C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H12N6O5S/c1-10-3-2-6-20(9-10)15-14(28-16(23)18-15)8-17-19-12-5-4-11(21(24)25)7-13(12)22(26)27/h2-9,19H,1H3/p+1
InChIKeyQJZAVPHRUAAORY-UHFFFAOYSA-O
XLogP2.28
TPSA147.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.28
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-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-2-one
CID 135538907
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
5-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-hydroxy-2-methyl-1H-pyrimidin-6-one
CID 135455298
N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 6185581
N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline
CID 98550245
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-methylphenol
CID 137129355
N-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 9016165
N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline
CID 2752399
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)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline
CID 42994998

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-(3-methylpyridin-1-ium-1-yl)-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-(3-methylpyridin-1-ium-1-yl)-3H-1,3-thiazol-2-one (CID 3370145) is 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-(3-methylpyridin-1-ium-1-yl)-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-(3-methylpyridin-1-ium-1-yl)-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-(3-methylpyridin-1-ium-1-yl)-3H-1,3-thiazol-2-one is Cc1ccc[n+](-c2[nH]c(=O)sc2C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-(3-methylpyridin-1-ium-1-yl)-3H-1,3-thiazol-2-one?
The InChIKey is QJZAVPHRUAAORY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12N6O5S/c1-10-3-2-6-20(9-10)15-14(28-16(23)18-15)8-17-19-12-5-4-11(21(24)25)7-13(12)22(26)27/h2-9,19H,1H3/p+1.
What are the key properties of 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-(3-methylpyridin-1-ium-1-yl)-3H-1,3-thiazol-2-one?
5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-(3-methylpyridin-1-ium-1-yl)-3H-1,3-thiazol-2-one has a molecular weight of 401.38 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-(3-methylpyridin-1-ium-1-yl)-3H-1,3-thiazol-2-one is sourced from PubChem (CID 3370145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).