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

C13H12FN3S — CID 63291446

IUPAC6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine
SMILES[H]/N=C1/c2cc(F)ccc2CN1Cc1scnc1C
InChIInChI=1S/C13H12FN3S/c1-8-12(18-7-16-8)6-17-5-9-2-3-10(14)4-11(9)13(17)15/h2-4,7,15H,5-6H2,1H3/b15-13-
InChIKeyRORJVMQCTYCMHJ-SQFISAMPSA-N
MW261.32 g/mol
LogP2.93
Rot. Bonds2

About 6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine

6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine (PubChem CID 63291446) has the molecular formula C13H12FN3S and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine.

Molecular Properties

Compound Name6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine
PubChem CID63291446
Molecular FormulaC13H12FN3S
Molecular Weight261.32 g/mol
Exact Mass261.07
IUPAC Name6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine
SMILES[H]/N=C1/c2cc(F)ccc2CN1Cc1scnc1C
InChIInChI=1S/C13H12FN3S/c1-8-12(18-7-16-8)6-17-5-9-2-3-10(14)4-11(9)13(17)15/h2-4,7,15H,5-6H2,1H3/b15-13-
InChIKeyRORJVMQCTYCMHJ-SQFISAMPSA-N
XLogP2.93
TPSA39.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine?
The IUPAC name of 6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine (CID 63291446) is 6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine.
What is the SMILES notation for 6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine?
The canonical SMILES for 6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine is [H]/N=C1/c2cc(F)ccc2CN1Cc1scnc1C.
What is the InChIKey of 6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine?
The InChIKey is RORJVMQCTYCMHJ-SQFISAMPSA-N. The full InChI is InChI=1S/C13H12FN3S/c1-8-12(18-7-16-8)6-17-5-9-2-3-10(14)4-11(9)13(17)15/h2-4,7,15H,5-6H2,1H3/b15-13-.
What are the key properties of 6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine?
6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine has a molecular weight of 261.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3H-isoindol-1-imine is sourced from PubChem (CID 63291446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).