N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C17H18ClN3O3S — CID 8867893

IUPACN-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1ccc2cc(/C=N\NC(=O)C[C@@H]3CCS(=O)(=O)C3)c(Cl)nc2c1
InChIInChI=1S/C17H18ClN3O3S/c1-11-2-3-13-8-14(17(18)20-15(13)6-11)9-19-21-16(22)7-12-4-5-25(23,24)10-12/h2-3,6,8-9,12H,4-5,7,10H2,1H3,(H,21,22)/b19-9-/t12-/m0/s1
InChIKeySHJTZNMHUGMBAK-AOPUEWEHSA-N
MW379.87 g/mol
LogP2.47
Rot. Bonds4

About N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 8867893) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID8867893
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC NameN-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1ccc2cc(/C=N\NC(=O)C[C@@H]3CCS(=O)(=O)C3)c(Cl)nc2c1
InChIInChI=1S/C17H18ClN3O3S/c1-11-2-3-13-8-14(17(18)20-15(13)6-11)9-19-21-16(22)7-12-4-5-25(23,24)10-12/h2-3,6,8-9,12H,4-5,7,10H2,1H3,(H,21,22)/b19-9-/t12-/m0/s1
InChIKeySHJTZNMHUGMBAK-AOPUEWEHSA-N
XLogP2.47
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 8867086
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
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide
CID 55650196
(2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride
CID 44660832
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868683
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 8866772
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126123951
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8866124
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-fluorobenzamide
CID 9236611
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 8865429
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135776796

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 8867893) is N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is Cc1ccc2cc(/C=N\NC(=O)C[C@@H]3CCS(=O)(=O)C3)c(Cl)nc2c1.
What is the InChIKey of N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is SHJTZNMHUGMBAK-AOPUEWEHSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-11-2-3-13-8-14(17(18)20-15(13)6-11)9-19-21-16(22)7-12-4-5-25(23,24)10-12/h2-3,6,8-9,12H,4-5,7,10H2,1H3,(H,21,22)/b19-9-/t12-/m0/s1.
What are the key properties of N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 379.87 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 8867893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).