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

C18H21ClN4O4S — CID 58308269

IUPAC4-[2-chloro-4-[(E)-methoxyiminomethyl]-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCO/N=C/c1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H21ClN4O4S/c1-23-18(25)14(11-20-23)17(24)13-7-6-12(10-21-27-2)16(15(13)19)22-28(26)8-4-3-5-9-28/h6-7,10-11,20H,3-5,8-9H2,1-2H3/b21-10+
InChIKeyCAAVASXRSFZNDM-UFFVCSGVSA-N
MW424.91 g/mol
LogP2.86
Rot. Bonds5

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

4-[2-chloro-4-[(E)-methoxyiminomethyl]-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308269) has the molecular formula C18H21ClN4O4S and a molecular weight of 424.91 g/mol. Its IUPAC name is 4-[2-chloro-4-[(E)-methoxyiminomethyl]-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-[(E)-methoxyiminomethyl]-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308269
Molecular FormulaC18H21ClN4O4S
Molecular Weight424.91 g/mol
Exact Mass424.10
IUPAC Name4-[2-chloro-4-[(E)-methoxyiminomethyl]-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCO/N=C/c1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H21ClN4O4S/c1-23-18(25)14(11-20-23)17(24)13-7-6-12(10-21-27-2)16(15(13)19)22-28(26)8-4-3-5-9-28/h6-7,10-11,20H,3-5,8-9H2,1-2H3/b21-10+
InChIKeyCAAVASXRSFZNDM-UFFVCSGVSA-N
XLogP2.86
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[(E)-methoxyiminomethyl]-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-[(E)-methoxyiminomethyl]-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308269) is 4-[2-chloro-4-[(E)-methoxyiminomethyl]-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-[(E)-methoxyiminomethyl]-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-[(E)-methoxyiminomethyl]-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is CO/N=C/c1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of 4-[2-chloro-4-[(E)-methoxyiminomethyl]-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is CAAVASXRSFZNDM-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H21ClN4O4S/c1-23-18(25)14(11-20-23)17(24)13-7-6-12(10-21-27-2)16(15(13)19)22-28(26)8-4-3-5-9-28/h6-7,10-11,20H,3-5,8-9H2,1-2H3/b21-10+.
What are the key properties of 4-[2-chloro-4-[(E)-methoxyiminomethyl]-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-4-[(E)-methoxyiminomethyl]-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 424.91 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[(E)-methoxyiminomethyl]-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).