N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C14H15Cl2FN2O3S — CID 8868131

IUPACN-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESC/C(=N/NC(=O)C[C@H]1CCS(=O)(=O)C1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2FN2O3S/c1-8(10-5-13(17)12(16)6-11(10)15)18-19-14(20)4-9-2-3-23(21,22)7-9/h5-6,9H,2-4,7H2,1H3,(H,19,20)/b18-8-/t9-/m1/s1
InChIKeyBEPFNNHADTVYGW-YSUMALLGSA-N
MW381.26 g/mol
LogP2.80
Rot. Bonds4

About N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide

N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 8868131) has the molecular formula C14H15Cl2FN2O3S and a molecular weight of 381.26 g/mol. Its IUPAC name is N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID8868131
Molecular FormulaC14H15Cl2FN2O3S
Molecular Weight381.26 g/mol
Exact Mass380.02
IUPAC NameN-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESC/C(=N/NC(=O)C[C@H]1CCS(=O)(=O)C1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2FN2O3S/c1-8(10-5-13(17)12(16)6-11(10)15)18-19-14(20)4-9-2-3-23(21,22)7-9/h5-6,9H,2-4,7H2,1H3,(H,19,20)/b18-8-/t9-/m1/s1
InChIKeyBEPFNNHADTVYGW-YSUMALLGSA-N
XLogP2.80
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 8865960
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide
CID 8869317
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]acetamide
CID 135776784
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8867511
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8867249
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]acetamide
CID 8867807
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135776796
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8865973
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868499
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 8867086
N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222844
N-(2,4-difluorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9209582

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 8868131) is N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is C/C(=N/NC(=O)C[C@H]1CCS(=O)(=O)C1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is BEPFNNHADTVYGW-YSUMALLGSA-N. The full InChI is InChI=1S/C14H15Cl2FN2O3S/c1-8(10-5-13(17)12(16)6-11(10)15)18-19-14(20)4-9-2-3-23(21,22)7-9/h5-6,9H,2-4,7H2,1H3,(H,19,20)/b18-8-/t9-/m1/s1.
What are the key properties of N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 381.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 8868131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).