4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one

C12H10FN3OS — CID 106381941

IUPAC4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one
SMILES[H]/N=C1/c2cc(F)ccc2CN1Cc1csc(=O)[nH]1
InChIInChI=1S/C12H10FN3OS/c13-8-2-1-7-4-16(11(14)10(7)3-8)5-9-6-18-12(17)15-9/h1-3,6,14H,4-5H2,(H,15,17)/b14-11-
InChIKeyXPHAULTVIRPMRJ-KAMYIIQDSA-N
MW263.30 g/mol
LogP1.92
Rot. Bonds2

About 4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one

4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381941) has the molecular formula C12H10FN3OS and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one
PubChem CID106381941
Molecular FormulaC12H10FN3OS
Molecular Weight263.30 g/mol
Exact Mass263.05
IUPAC Name4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one
SMILES[H]/N=C1/c2cc(F)ccc2CN1Cc1csc(=O)[nH]1
InChIInChI=1S/C12H10FN3OS/c13-8-2-1-7-4-16(11(14)10(7)3-8)5-9-6-18-12(17)15-9/h1-3,6,14H,4-5H2,(H,15,17)/b14-11-
InChIKeyXPHAULTVIRPMRJ-KAMYIIQDSA-N
XLogP1.92
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine
CID 63291446
6-fluoro-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine
CID 63291648
6-fluoro-2-[(4-propan-2-ylphenyl)methyl]-3H-isoindol-1-imine
CID 63536482
2-butyl-6-fluoro-3H-isoindol-1-imine
CID 63291865
6-fluoro-2-[(2-methoxyphenyl)methyl]-3H-isoindol-1-imine
CID 63291515
6-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-3H-isoindol-1-imine
CID 63291266
6-fluoro-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3H-isoindol-1-imine
CID 106033688
2-(2-cyclopentylethyl)-6-fluoro-3H-isoindol-1-imine
CID 63536640
N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide
CID 106337066
N-[2-(5-fluoro-3-imino-1H-isoindol-2-yl)ethyl]-N-methylcyclopropanamine
CID 63291269
6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine
CID 63291313
3-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-propylpropanamide
CID 63291837

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one (CID 106381941) is 4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one is [H]/N=C1/c2cc(F)ccc2CN1Cc1csc(=O)[nH]1.
What is the InChIKey of 4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is XPHAULTVIRPMRJ-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H10FN3OS/c13-8-2-1-7-4-16(11(14)10(7)3-8)5-9-6-18-12(17)15-9/h1-3,6,14H,4-5H2,(H,15,17)/b14-11-.
What are the key properties of 4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one?
4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 263.30 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-3-imino-1H-isoindol-2-yl)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).