4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one

C18H23N3O4S — CID 58308376

IUPAC4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOc1ccc(C(=O)c2c[nH]n(C)c2=O)c(C)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H23N3O4S/c1-12-13(17(22)14-11-19-21(2)18(14)23)7-8-15(25-3)16(12)20-26(24)9-5-4-6-10-26/h7-8,11,19H,4-6,9-10H2,1-3H3
InChIKeyOIZKCMUXIOEKSF-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.54
Rot. Bonds4

About 4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one

4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308376) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308376
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOc1ccc(C(=O)c2c[nH]n(C)c2=O)c(C)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H23N3O4S/c1-12-13(17(22)14-11-19-21(2)18(14)23)7-8-15(25-3)16(12)20-26(24)9-5-4-6-10-26/h7-8,11,19H,4-6,9-10H2,1-3H3
InChIKeyOIZKCMUXIOEKSF-UHFFFAOYSA-N
XLogP2.54
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one with MolForge

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Related Compounds

4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308352
4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium
CID 159004742
1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one
CID 58308474
4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308266
4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308327
4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one
CID 23363318
4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 21183194
[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate
CID 58308325
4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one
CID 58308262
[4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid
CID 89097896
4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 57424944
4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one
CID 58205989

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308376) is 4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is COc1ccc(C(=O)c2c[nH]n(C)c2=O)c(C)c1N=S1(=O)CCCCC1.
What is the InChIKey of 4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is OIZKCMUXIOEKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-12-13(17(22)14-11-19-21(2)18(14)23)7-8-15(25-3)16(12)20-26(24)9-5-4-6-10-26/h7-8,11,19H,4-6,9-10H2,1-3H3.
What are the key properties of 4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 377.47 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).