2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

C18H16ClN3O2S — CID 24607898

IUPAC2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CO/N=C/c2ccc(Cl)cc2)c(C)n1-c1nccs1
InChIInChI=1S/C18H16ClN3O2S/c1-12-9-16(13(2)22(12)18-20-7-8-25-18)17(23)11-24-21-10-14-3-5-15(19)6-4-14/h3-10H,11H2,1-2H3/b21-10+
InChIKeyTWJHFOXHNXGHEI-UFFVCSGVSA-N
MW373.87 g/mol
LogP4.44
Rot. Bonds6

About 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone (PubChem CID 24607898) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
PubChem CID24607898
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CO/N=C/c2ccc(Cl)cc2)c(C)n1-c1nccs1
InChIInChI=1S/C18H16ClN3O2S/c1-12-9-16(13(2)22(12)18-20-7-8-25-18)17(23)11-24-21-10-14-3-5-15(19)6-4-14/h3-10H,11H2,1-2H3/b21-10+
InChIKeyTWJHFOXHNXGHEI-UFFVCSGVSA-N
XLogP4.44
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone (CID 24607898) is 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CO/N=C/c2ccc(Cl)cc2)c(C)n1-c1nccs1.
What is the InChIKey of 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The InChIKey is TWJHFOXHNXGHEI-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-12-9-16(13(2)22(12)18-20-7-8-25-18)17(23)11-24-21-10-14-3-5-15(19)6-4-14/h3-10H,11H2,1-2H3/b21-10+.
What are the key properties of 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone has a molecular weight of 373.87 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 24607898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).