N-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

C18H14ClF2N3OS — CID 168617482

IUPACN-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc(Cl)ccc2OCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C18H14ClF2N3OS/c1-11-10-26-18(23-11)24-22-8-13-7-14(19)3-5-17(13)25-9-12-2-4-15(20)16(21)6-12/h2-8,10H,9H2,1H3,(H,23,24)
InChIKeyBVCGXOFQTNEKKY-UHFFFAOYSA-N
MW393.85 g/mol
LogP5.41
Rot. Bonds6

About N-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168617482) has the molecular formula C18H14ClF2N3OS and a molecular weight of 393.85 g/mol. Its IUPAC name is N-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168617482
Molecular FormulaC18H14ClF2N3OS
Molecular Weight393.85 g/mol
Exact Mass393.05
IUPAC NameN-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc(Cl)ccc2OCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C18H14ClF2N3OS/c1-11-10-26-18(23-11)24-22-8-13-7-14(19)3-5-17(13)25-9-12-2-4-15(20)16(21)6-12/h2-8,10H,9H2,1H3,(H,23,24)
InChIKeyBVCGXOFQTNEKKY-UHFFFAOYSA-N
XLogP5.41
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.85
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618121
N-[[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619154
N-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 7231876
N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617397
2-N-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626848
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618475
N-[(4-ethyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617225
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618103
ethyl 2-[2-[2-[(5-chloro-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622889
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618498
4-methyl-N-[(5-methyl-2-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 168617285
N-[[2-ethoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619137

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168617482) is N-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2cc(Cl)ccc2OCc2ccc(F)c(F)c2)n1.
What is the InChIKey of N-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is BVCGXOFQTNEKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N3OS/c1-11-10-26-18(23-11)24-22-8-13-7-14(19)3-5-17(13)25-9-12-2-4-15(20)16(21)6-12/h2-8,10H,9H2,1H3,(H,23,24).
What are the key properties of N-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 393.85 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168617482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).