5-[(E)-1-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide

C22H21ClF2N4O3S — CID 138569374

IUPAC5-[(E)-1-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide
SMILESC=Nc1cc(OC)c(C(N)=O)cc1/C(=C\C)Oc1ccc(NC(=S)N2CC(F)(F)C2)c(Cl)c1
InChIInChI=1S/C22H21ClF2N4O3S/c1-4-18(13-8-14(20(26)30)19(31-3)9-17(13)27-2)32-12-5-6-16(15(23)7-12)28-21(33)29-10-22(24,25)11-29/h4-9H,2,10-11H2,1,3H3,(H2,26,30)(H,28,33)/b18-4+
InChIKeyWJUDDAWTIPBXQG-JJPRUIFNSA-N
MW494.95 g/mol
LogP4.87
Rot. Bonds7

About 5-[(E)-1-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide

5-[(E)-1-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide (PubChem CID 138569374) has the molecular formula C22H21ClF2N4O3S and a molecular weight of 494.95 g/mol. Its IUPAC name is 5-[(E)-1-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide.

Molecular Properties

Compound Name5-[(E)-1-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide
PubChem CID138569374
Molecular FormulaC22H21ClF2N4O3S
Molecular Weight494.95 g/mol
Exact Mass494.10
IUPAC Name5-[(E)-1-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide
SMILESC=Nc1cc(OC)c(C(N)=O)cc1/C(=C\C)Oc1ccc(NC(=S)N2CC(F)(F)C2)c(Cl)c1
InChIInChI=1S/C22H21ClF2N4O3S/c1-4-18(13-8-14(20(26)30)19(31-3)9-17(13)27-2)32-12-5-6-16(15(23)7-12)28-21(33)29-10-22(24,25)11-29/h4-9H,2,10-11H2,1,3H3,(H2,26,30)(H,28,33)/b18-4+
InChIKeyWJUDDAWTIPBXQG-JJPRUIFNSA-N
XLogP4.87
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide
CID 138569545
methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate
CID 134333805
5-[(E)-1-chloroprop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide
CID 138748069
4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333789
1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide
CID 146351333
1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea
CID 138569447
N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide
CID 145166819
N-(4-carbamothioyl-2-chlorophenyl)-4-methoxybenzamide
CID 107808544
4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333929
1-amino-N-(2-chloro-4-methoxyphenyl)cyclopropane-1-carboxamide
CID 115189617
4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166612
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide?
The IUPAC name of 5-[(E)-1-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide (CID 138569374) is 5-[(E)-1-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide.
What is the SMILES notation for 5-[(E)-1-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide?
The canonical SMILES for 5-[(E)-1-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide is C=Nc1cc(OC)c(C(N)=O)cc1/C(=C\C)Oc1ccc(NC(=S)N2CC(F)(F)C2)c(Cl)c1.
What is the InChIKey of 5-[(E)-1-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide?
The InChIKey is WJUDDAWTIPBXQG-JJPRUIFNSA-N. The full InChI is InChI=1S/C22H21ClF2N4O3S/c1-4-18(13-8-14(20(26)30)19(31-3)9-17(13)27-2)32-12-5-6-16(15(23)7-12)28-21(33)29-10-22(24,25)11-29/h4-9H,2,10-11H2,1,3H3,(H2,26,30)(H,28,33)/b18-4+.
What are the key properties of 5-[(E)-1-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide?
5-[(E)-1-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide has a molecular weight of 494.95 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide is sourced from PubChem (CID 138569374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).