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

C17H11Cl2FN2O2S — CID 7376388

IUPAC(5E)-2-amino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)S1
InChIInChI=1S/C17H11Cl2FN2O2S/c18-11-5-9(7-14-16(23)22-17(21)25-14)6-12(19)15(11)24-8-10-3-1-2-4-13(10)20/h1-7H,8H2,(H2,21,22,23)/b14-7+
InChIKeyUSAXCZRXYYYYLK-VGOFMYFVSA-N
MW397.26 g/mol
LogP4.64
Rot. Bonds4

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

(5E)-2-amino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 7376388) has the molecular formula C17H11Cl2FN2O2S and a molecular weight of 397.26 g/mol. Its IUPAC name is (5E)-2-amino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID7376388
Molecular FormulaC17H11Cl2FN2O2S
Molecular Weight397.26 g/mol
Exact Mass395.99
IUPAC Name(5E)-2-amino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)S1
InChIInChI=1S/C17H11Cl2FN2O2S/c18-11-5-9(7-14-16(23)22-17(21)25-14)6-12(19)15(11)24-8-10-3-1-2-4-13(10)20/h1-7H,8H2,(H2,21,22,23)/b14-7+
InChIKeyUSAXCZRXYYYYLK-VGOFMYFVSA-N
XLogP4.64
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.64
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'}

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Related Compounds

(5Z)-2-amino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 1252746
2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 2895377
(5Z)-2-amino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 96867367
(5Z)-2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 5350257
2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 2895595
(5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126013716
N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126097983
2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 1317904
(5E)-2-amino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 50870868
propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126101931
2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 2872247
2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one
CID 2885436

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 7376388) is (5E)-2-amino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)S1.
What is the InChIKey of (5E)-2-amino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is USAXCZRXYYYYLK-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H11Cl2FN2O2S/c18-11-5-9(7-14-16(23)22-17(21)25-14)6-12(19)15(11)24-8-10-3-1-2-4-13(10)20/h1-7H,8H2,(H2,21,22,23)/b14-7+.
What are the key properties of (5E)-2-amino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 397.26 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 7376388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).