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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).