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

C16H18ClN3O4S — CID 58308352

IUPAC4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCC1
InChIInChI=1S/C16H18ClN3O4S/c1-20-16(22)11(9-18-20)15(21)10-5-6-12(24-2)14(13(10)17)19-25(23)7-3-4-8-25/h5-6,9,18H,3-4,7-8H2,1-2H3
InChIKeyHVEXUKUHDFHKMS-UHFFFAOYSA-N
MW383.86 g/mol
LogP2.50
Rot. Bonds4

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

4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308352) has the molecular formula C16H18ClN3O4S and a molecular weight of 383.86 g/mol. Its IUPAC name is 4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308352
Molecular FormulaC16H18ClN3O4S
Molecular Weight383.86 g/mol
Exact Mass383.07
IUPAC Name4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCC1
InChIInChI=1S/C16H18ClN3O4S/c1-20-16(22)11(9-18-20)15(21)10-5-6-12(24-2)14(13(10)17)19-25(23)7-3-4-8-25/h5-6,9,18H,3-4,7-8H2,1-2H3
InChIKeyHVEXUKUHDFHKMS-UHFFFAOYSA-N
XLogP2.50
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-chloro-4-methoxy-3-[(1-oxothiolan-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-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium
CID 159004742
4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308376
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-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate
CID 58308325
4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308327
4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one
CID 58205989
4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one
CID 23363318
4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one
CID 58308262
[3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate
CID 175250577
4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 21183194
1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea
CID 69063738

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308352) is 4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is COc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCC1.
What is the InChIKey of 4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is HVEXUKUHDFHKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4S/c1-20-16(22)11(9-18-20)15(21)10-5-6-12(24-2)14(13(10)17)19-25(23)7-3-4-8-25/h5-6,9,18H,3-4,7-8H2,1-2H3.
What are the key properties of 4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 383.86 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).