4-fluoro-2-[(4-imino-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenol

C14H14FN3OS — CID 136625726

IUPAC4-fluoro-2-[(4-imino-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenol
SMILES[H]/N=C1\N=C(N2CCCC2)SC1=Cc1cc(F)ccc1O
InChIInChI=1S/C14H14FN3OS/c15-10-3-4-11(19)9(7-10)8-12-13(16)17-14(20-12)18-5-1-2-6-18/h3-4,7-8,16,19H,1-2,5-6H2/b12-8?,16-13-
InChIKeyBTTZSKRFEPDTIB-HVEGYYEOSA-N
MW291.35 g/mol
LogP3.05
Rot. Bonds1

About 4-fluoro-2-[(4-imino-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenol

4-fluoro-2-[(4-imino-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenol (PubChem CID 136625726) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-fluoro-2-[(4-imino-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(4-imino-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenol
PubChem CID136625726
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name4-fluoro-2-[(4-imino-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenol
SMILES[H]/N=C1\N=C(N2CCCC2)SC1=Cc1cc(F)ccc1O
InChIInChI=1S/C14H14FN3OS/c15-10-3-4-11(19)9(7-10)8-12-13(16)17-14(20-12)18-5-1-2-6-18/h3-4,7-8,16,19H,1-2,5-6H2/b12-8?,16-13-
InChIKeyBTTZSKRFEPDTIB-HVEGYYEOSA-N
XLogP3.05
TPSA59.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-fluoro-2-[(4-imino-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenol?
The IUPAC name of 4-fluoro-2-[(4-imino-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenol (CID 136625726) is 4-fluoro-2-[(4-imino-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(4-imino-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenol?
The canonical SMILES for 4-fluoro-2-[(4-imino-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenol is [H]/N=C1\N=C(N2CCCC2)SC1=Cc1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[(4-imino-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenol?
The InChIKey is BTTZSKRFEPDTIB-HVEGYYEOSA-N. The full InChI is InChI=1S/C14H14FN3OS/c15-10-3-4-11(19)9(7-10)8-12-13(16)17-14(20-12)18-5-1-2-6-18/h3-4,7-8,16,19H,1-2,5-6H2/b12-8?,16-13-.
What are the key properties of 4-fluoro-2-[(4-imino-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenol?
4-fluoro-2-[(4-imino-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenol has a molecular weight of 291.35 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-imino-2-pyrrolidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenol is sourced from PubChem (CID 136625726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).