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

C16H19N3O3S — CID 58308419

IUPAC2-methyl-4-[3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2cccc(N=S3(=O)CCCCC3)c2)c1=O
InChIInChI=1S/C16H19N3O3S/c1-19-16(21)14(11-17-19)15(20)12-6-5-7-13(10-12)18-23(22)8-3-2-4-9-23/h5-7,10-11,17H,2-4,8-9H2,1H3
InChIKeyCTHHEHDMPYDDLS-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.23
Rot. Bonds3

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

2-methyl-4-[3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one (PubChem CID 58308419) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-methyl-4-[3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one
PubChem CID58308419
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-methyl-4-[3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2cccc(N=S3(=O)CCCCC3)c2)c1=O
InChIInChI=1S/C16H19N3O3S/c1-19-16(21)14(11-17-19)15(20)12-6-5-7-13(10-12)18-23(22)8-3-2-4-9-23/h5-7,10-11,17H,2-4,8-9H2,1H3
InChIKeyCTHHEHDMPYDDLS-UHFFFAOYSA-N
XLogP2.23
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 58308224
4-[2-fluoro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308241
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
4-[2-chloro-4-ethenyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308296
4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 58308308
2-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one
CID 58308318
4-[2-chloro-4-ethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308330
4-[3-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308345
4-[2-bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308385
4-[3-[[diethyl(oxo)-lambda6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308387
4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308388

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one (CID 58308419) is 2-methyl-4-[3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one is Cn1[nH]cc(C(=O)c2cccc(N=S3(=O)CCCCC3)c2)c1=O.
What is the InChIKey of 2-methyl-4-[3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one?
The InChIKey is CTHHEHDMPYDDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-19-16(21)14(11-17-19)15(20)12-6-5-7-13(10-12)18-23(22)8-3-2-4-9-23/h5-7,10-11,17H,2-4,8-9H2,1H3.
What are the key properties of 2-methyl-4-[3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one?
2-methyl-4-[3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one has a molecular weight of 333.41 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58308419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).