N-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide

C22H21ClFN3O2S — CID 145016658

IUPACN-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide
SMILESC=C/N=C(/Nc1ccc(F)c(Cl)c1)c1cc(OC)c(OCc2cnc(C)s2)cc1C
InChIInChI=1S/C22H21ClFN3O2S/c1-5-25-22(27-15-6-7-19(24)18(23)9-15)17-10-20(28-4)21(8-13(17)2)29-12-16-11-26-14(3)30-16/h5-11H,1,12H2,2-4H3,(H,25,27)
InChIKeyRULABDDKRARMFG-UHFFFAOYSA-N
MW445.95 g/mol
LogP6.14
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide

N-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide (PubChem CID 145016658) has the molecular formula C22H21ClFN3O2S and a molecular weight of 445.95 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide
PubChem CID145016658
Molecular FormulaC22H21ClFN3O2S
Molecular Weight445.95 g/mol
Exact Mass445.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide
SMILESC=C/N=C(/Nc1ccc(F)c(Cl)c1)c1cc(OC)c(OCc2cnc(C)s2)cc1C
InChIInChI=1S/C22H21ClFN3O2S/c1-5-25-22(27-15-6-7-19(24)18(23)9-15)17-10-20(28-4)21(8-13(17)2)29-12-16-11-26-14(3)30-16/h5-11H,1,12H2,2-4H3,(H,25,27)
InChIKeyRULABDDKRARMFG-UHFFFAOYSA-N
XLogP6.14
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
N-(3-chloro-4-fluorophenyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 110859324
N-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide
CID 123513607
N-(3-chloro-4-fluorophenyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide
CID 100713672
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
CID 9104065
N-(3-chloro-4-fluorophenyl)-2-(5-formyl-2-methoxyphenoxy)acetamide
CID 7611560
N-(3-chloro-4-fluorophenyl)-4-[(2-methoxy-4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19495467
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea
CID 8625029
2-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]ethanamine
CID 107700166
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386
4-(3-chloro-4-fluoroanilino)-7-methoxy-5-prop-2-enylquinazolin-6-ol
CID 11462529

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide (CID 145016658) is N-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide is C=C/N=C(/Nc1ccc(F)c(Cl)c1)c1cc(OC)c(OCc2cnc(C)s2)cc1C.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide?
The InChIKey is RULABDDKRARMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2S/c1-5-25-22(27-15-6-7-19(24)18(23)9-15)17-10-20(28-4)21(8-13(17)2)29-12-16-11-26-14(3)30-16/h5-11H,1,12H2,2-4H3,(H,25,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide?
N-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide has a molecular weight of 445.95 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide is sourced from PubChem (CID 145016658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).