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

C18H22ClN3O4S — CID 58308340

IUPAC4-[2-chloro-4-(methoxymethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOCc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H22ClN3O4S/c1-22-18(24)14(10-20-22)17(23)13-7-6-12(11-26-2)16(15(13)19)21-27(25)8-4-3-5-9-27/h6-7,10,20H,3-5,8-9,11H2,1-2H3
InChIKeyZVCUZBQPPPLJSN-UHFFFAOYSA-N
MW411.91 g/mol
LogP3.03
Rot. Bonds5

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

4-[2-chloro-4-(methoxymethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308340) has the molecular formula C18H22ClN3O4S and a molecular weight of 411.91 g/mol. Its IUPAC name is 4-[2-chloro-4-(methoxymethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-(methoxymethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308340
Molecular FormulaC18H22ClN3O4S
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC Name4-[2-chloro-4-(methoxymethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOCc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H22ClN3O4S/c1-22-18(24)14(10-20-22)17(23)13-7-6-12(11-26-2)16(15(13)19)21-27(25)8-4-3-5-9-27/h6-7,10,20H,3-5,8-9,11H2,1-2H3
InChIKeyZVCUZBQPPPLJSN-UHFFFAOYSA-N
XLogP3.03
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(methoxymethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-(methoxymethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308340) is 4-[2-chloro-4-(methoxymethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-(methoxymethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-(methoxymethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is COCc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of 4-[2-chloro-4-(methoxymethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is ZVCUZBQPPPLJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4S/c1-22-18(24)14(10-20-22)17(23)13-7-6-12(11-26-2)16(15(13)19)21-27(25)8-4-3-5-9-27/h6-7,10,20H,3-5,8-9,11H2,1-2H3.
What are the key properties of 4-[2-chloro-4-(methoxymethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-4-(methoxymethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 411.91 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(methoxymethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).