4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one

C10H9ClFN3OS — CID 114181203

IUPAC4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESNc1cc(Cl)c(F)cc1NCc1csc(=O)[nH]1
InChIInChI=1S/C10H9ClFN3OS/c11-6-1-8(13)9(2-7(6)12)14-3-5-4-17-10(16)15-5/h1-2,4,14H,3,13H2,(H,15,16)
InChIKeyZCKBZCUMSDFLIO-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.42
Rot. Bonds3

About 4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one

4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 114181203) has the molecular formula C10H9ClFN3OS and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one
PubChem CID114181203
Molecular FormulaC10H9ClFN3OS
Molecular Weight273.72 g/mol
Exact Mass273.01
IUPAC Name4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESNc1cc(Cl)c(F)cc1NCc1csc(=O)[nH]1
InChIInChI=1S/C10H9ClFN3OS/c11-6-1-8(13)9(2-7(6)12)14-3-5-4-17-10(16)15-5/h1-2,4,14H,3,13H2,(H,15,16)
InChIKeyZCKBZCUMSDFLIO-UHFFFAOYSA-N
XLogP2.42
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382088
4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one
CID 106379424
4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one
CID 114181202
2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 114181768
4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379499
4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379468
3-amino-N-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 106379388
3-amino-5-chloro-2-fluoro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 106379297
1-N-benzyl-4-chloro-5-fluorobenzene-1,2-diamine
CID 66079323
4-chloro-5-fluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine
CID 66079324
4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 106379435
3-amino-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 106383250

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one (CID 114181203) is 4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one is Nc1cc(Cl)c(F)cc1NCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is ZCKBZCUMSDFLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3OS/c11-6-1-8(13)9(2-7(6)12)14-3-5-4-17-10(16)15-5/h1-2,4,14H,3,13H2,(H,15,16).
What are the key properties of 4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one?
4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 273.72 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 114181203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).