2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one

C17H12ClFN2O2S — CID 1317904

IUPAC2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(=Cc2cccc(OCc3c(F)cccc3Cl)c2)S1
InChIInChI=1S/C17H12ClFN2O2S/c18-13-5-2-6-14(19)12(13)9-23-11-4-1-3-10(7-11)8-15-16(22)21-17(20)24-15/h1-8H,9H2,(H2,20,21,22)
InChIKeyZXQYRHXROPWELD-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.99
Rot. Bonds4

About 2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one

2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 1317904) has the molecular formula C17H12ClFN2O2S and a molecular weight of 362.81 g/mol. Its IUPAC name is 2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID1317904
Molecular FormulaC17H12ClFN2O2S
Molecular Weight362.81 g/mol
Exact Mass362.03
IUPAC Name2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(=Cc2cccc(OCc3c(F)cccc3Cl)c2)S1
InChIInChI=1S/C17H12ClFN2O2S/c18-13-5-2-6-14(19)12(13)9-23-11-4-1-3-10(7-11)8-15-16(22)21-17(20)24-15/h1-8H,9H2,(H2,20,21,22)
InChIKeyZXQYRHXROPWELD-UHFFFAOYSA-N
XLogP3.99
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-2-amino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 1252746
2-amino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205808
2-amino-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2889992
(5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2182073
(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664728
2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895130
(5E)-2-amino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 7376388
[3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2252971
4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655427
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124668050
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2719979
N-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 20989770

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 1317904) is 2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)C(=Cc2cccc(OCc3c(F)cccc3Cl)c2)S1.
What is the InChIKey of 2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is ZXQYRHXROPWELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O2S/c18-13-5-2-6-14(19)12(13)9-23-11-4-1-3-10(7-11)8-15-16(22)21-17(20)24-15/h1-8H,9H2,(H2,20,21,22).
What are the key properties of 2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 362.81 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1317904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).