N-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine

C14H14FN5S2 — CID 101475549

IUPACN-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine
SMILESCn1ccnc1Sc1cc(CNc2nccs2)c(N)cc1F
InChIInChI=1S/C14H14FN5S2/c1-20-4-2-18-14(20)22-12-6-9(11(16)7-10(12)15)8-19-13-17-3-5-21-13/h2-7H,8,16H2,1H3,(H,17,19)
InChIKeyCINOWGJRJRQWTO-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.36
Rot. Bonds5

About N-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine

N-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine (PubChem CID 101475549) has the molecular formula C14H14FN5S2 and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine
PubChem CID101475549
Molecular FormulaC14H14FN5S2
Molecular Weight335.43 g/mol
Exact Mass335.07
IUPAC NameN-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine
SMILESCn1ccnc1Sc1cc(CNc2nccs2)c(N)cc1F
InChIInChI=1S/C14H14FN5S2/c1-20-4-2-18-14(20)22-12-6-9(11(16)7-10(12)15)8-19-13-17-3-5-21-13/h2-7H,8,16H2,1H3,(H,17,19)
InChIKeyCINOWGJRJRQWTO-UHFFFAOYSA-N
XLogP3.36
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine (CID 101475549) is N-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine is Cn1ccnc1Sc1cc(CNc2nccs2)c(N)cc1F.
What is the InChIKey of N-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine?
The InChIKey is CINOWGJRJRQWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5S2/c1-20-4-2-18-14(20)22-12-6-9(11(16)7-10(12)15)8-19-13-17-3-5-21-13/h2-7H,8,16H2,1H3,(H,17,19).
What are the key properties of N-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine?
N-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine has a molecular weight of 335.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 101475549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).