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

C10H9F2N3OS — CID 114181202

IUPAC4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESNc1c(F)cc(F)cc1NCc1csc(=O)[nH]1
InChIInChI=1S/C10H9F2N3OS/c11-5-1-7(12)9(13)8(2-5)14-3-6-4-17-10(16)15-6/h1-2,4,14H,3,13H2,(H,15,16)
InChIKeyNKXISSZJPNMZJL-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.91
Rot. Bonds3

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

4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 114181202) has the molecular formula C10H9F2N3OS and a molecular weight of 257.26 g/mol. Its IUPAC name is 4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one
PubChem CID114181202
Molecular FormulaC10H9F2N3OS
Molecular Weight257.26 g/mol
Exact Mass257.04
IUPAC Name4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESNc1c(F)cc(F)cc1NCc1csc(=O)[nH]1
InChIInChI=1S/C10H9F2N3OS/c11-5-1-7(12)9(13)8(2-5)14-3-6-4-17-10(16)15-6/h1-2,4,14H,3,13H2,(H,15,16)
InChIKeyNKXISSZJPNMZJL-UHFFFAOYSA-N
XLogP1.91
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.91
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-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one
CID 114181203
2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 114181768
4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one
CID 106379424
4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379468
4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379375
4-[[(3,5-difluorophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181240
3,5-difluoro-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 115506987
4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379499
2-amino-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-4-carboxamide
CID 114195561
1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine
CID 113325349
3-amino-N-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 106379388
3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine
CID 115506482

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one (CID 114181202) is 4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one is Nc1c(F)cc(F)cc1NCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is NKXISSZJPNMZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3OS/c11-5-1-7(12)9(13)8(2-5)14-3-6-4-17-10(16)15-6/h1-2,4,14H,3,13H2,(H,15,16).
What are the key properties of 4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one?
4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 257.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 114181202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).