4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one

C18H21N3O5S — CID 22101877

IUPAC4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCO/N=C1\CCS(=O)(=O)c2c(C)cc(C(=O)c3c(C)[nH]n(C)c3=O)c(C)c21
InChIInChI=1S/C18H21N3O5S/c1-9-8-12(16(22)15-11(3)19-21(4)18(15)23)10(2)14-13(20-26-5)6-7-27(24,25)17(9)14/h8,19H,6-7H2,1-5H3/b20-13+
InChIKeyRCQJESCOXGZCBS-DEDYPNTBSA-N
MW391.45 g/mol
LogP1.40
Rot. Bonds3

About 4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 22101877) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID22101877
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCO/N=C1\CCS(=O)(=O)c2c(C)cc(C(=O)c3c(C)[nH]n(C)c3=O)c(C)c21
InChIInChI=1S/C18H21N3O5S/c1-9-8-12(16(22)15-11(3)19-21(4)18(15)23)10(2)14-13(20-26-5)6-7-27(24,25)17(9)14/h8,19H,6-7H2,1-5H3/b20-13+
InChIKeyRCQJESCOXGZCBS-DEDYPNTBSA-N
XLogP1.40
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Topramezone
CID 11302979
4-[2-(4,5-dihydro-1,2-oxazol-3-yl)-6-methyl-3-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 67342629
2-ethyl-4-[4-(2-fluoroethoxyimino)-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 53662736
2-ethyl-4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one
CID 53977689
4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 54309864
4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 57268070
2-ethyl-4-[(4E)-4-(2-fluoroethoxyimino)-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 88320439
2-ethyl-4-[(4E)-8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 88320491
4-[(4E)-8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 88320760
2,5-dimethyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2-trifluoroethyl)benzoyl]-1H-pyrazol-3-one
CID 89802971
4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 146669065
4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 15477461

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 22101877) is 4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one is CO/N=C1\CCS(=O)(=O)c2c(C)cc(C(=O)c3c(C)[nH]n(C)c3=O)c(C)c21.
What is the InChIKey of 4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is RCQJESCOXGZCBS-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-9-8-12(16(22)15-11(3)19-21(4)18(15)23)10(2)14-13(20-26-5)6-7-27(24,25)17(9)14/h8,19H,6-7H2,1-5H3/b20-13+.
What are the key properties of 4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 391.45 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 22101877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).