N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide

C22H20ClFN2O2S — CID 27526851

IUPACN-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide
SMILESCCCc1cc(C(=O)N/N=C\c2ccc(OCc3ccc(F)cc3Cl)cc2)cs1
InChIInChI=1S/C22H20ClFN2O2S/c1-2-3-20-10-17(14-29-20)22(27)26-25-12-15-4-8-19(9-5-15)28-13-16-6-7-18(24)11-21(16)23/h4-12,14H,2-3,13H2,1H3,(H,26,27)/b25-12-
InChIKeyJLHZIFWULQINML-ROTLSHHCSA-N
MW430.93 g/mol
LogP5.84
Rot. Bonds8

About N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide

N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide (PubChem CID 27526851) has the molecular formula C22H20ClFN2O2S and a molecular weight of 430.93 g/mol. Its IUPAC name is N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide
PubChem CID27526851
Molecular FormulaC22H20ClFN2O2S
Molecular Weight430.93 g/mol
Exact Mass430.09
IUPAC NameN-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide
SMILESCCCc1cc(C(=O)N/N=C\c2ccc(OCc3ccc(F)cc3Cl)cc2)cs1
InChIInChI=1S/C22H20ClFN2O2S/c1-2-3-20-10-17(14-29-20)22(27)26-25-12-15-4-8-19(9-5-15)28-13-16-6-7-18(24)11-21(16)23/h4-12,14H,2-3,13H2,1H3,(H,26,27)/b25-12-
InChIKeyJLHZIFWULQINML-ROTLSHHCSA-N
XLogP5.84
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.93
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[(E)-(4-butoxyphenyl)methylideneamino]-4-[(2,4-dichlorophenyl)methoxy]benzamide
CID 51061552
4-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94847907
[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 168535210
4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 51061496
3-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94847989
N-[(E)-benzylideneamino]-4-[(2,4-dichlorophenyl)methoxy]benzamide
CID 51061576
3-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 41168201
2-[4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 51061822
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-fluorobenzamide
CID 6089080
4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 91972519
2-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 168592699
N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-iodobenzamide
CID 94847954

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide?
The IUPAC name of N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide (CID 27526851) is N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide.
What is the SMILES notation for N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide?
The canonical SMILES for N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide is CCCc1cc(C(=O)N/N=C\c2ccc(OCc3ccc(F)cc3Cl)cc2)cs1.
What is the InChIKey of N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide?
The InChIKey is JLHZIFWULQINML-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H20ClFN2O2S/c1-2-3-20-10-17(14-29-20)22(27)26-25-12-15-4-8-19(9-5-15)28-13-16-6-7-18(24)11-21(16)23/h4-12,14H,2-3,13H2,1H3,(H,26,27)/b25-12-.
What are the key properties of N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide?
N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide has a molecular weight of 430.93 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide is sourced from PubChem (CID 27526851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).