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

C17H20ClN3O3S2 — CID 58308254

IUPAC4-[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCSc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C17H20ClN3O3S2/c1-21-17(23)12(10-19-21)16(22)11-6-7-13(25-2)15(14(11)18)20-26(24)8-4-3-5-9-26/h6-7,10,19H,3-5,8-9H2,1-2H3
InChIKeyCPZXVNPHVCXULD-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.60
Rot. Bonds4

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

4-[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308254) has the molecular formula C17H20ClN3O3S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 4-[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308254
Molecular FormulaC17H20ClN3O3S2
Molecular Weight413.95 g/mol
Exact Mass413.06
IUPAC Name4-[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCSc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C17H20ClN3O3S2/c1-21-17(23)12(10-19-21)16(22)11-6-7-13(25-2)15(14(11)18)20-26(24)8-4-3-5-9-26/h6-7,10,19H,3-5,8-9H2,1-2H3
InChIKeyCPZXVNPHVCXULD-UHFFFAOYSA-N
XLogP3.60
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-chloro-4-methylsulfanyl-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-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308337
1-Ethyl-4-(2-chloro-3-(tetrahydro-1,3-oxazin-3-yl)-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 11177448
1-Ethyl-4-(2-chloro-3-(morpholin-4-yl)-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 11189162
1-Ethyl-4-(2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 11189931
1-Ethyl-4-(2-chloro-3-dimethylamino-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 11314745
2-tert-butyl-4-[2-chloro-3-(3-methylpiperidin-1-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 15451761
4-[2-Chloro-3-(dimethylamino)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one
CID 18945614
1-Ethyl-4-(2-chloro-3-(3-hydroxypropylamino)-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 21844168
1-Ethyl-4-(2-chloro-3-(2-hydroxyethylamino)-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 21844169
3-chloro-N-methyl-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzamide
CID 58308226
4-[2-chloro-4-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308240
4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308266

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308254) is 4-[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is CSc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of 4-[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is CPZXVNPHVCXULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S2/c1-21-17(23)12(10-19-21)16(22)11-6-7-13(25-2)15(14(11)18)20-26(24)8-4-3-5-9-26/h6-7,10,19H,3-5,8-9H2,1-2H3.
What are the key properties of 4-[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 413.95 g/mol, XLogP of 3.60, 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-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).