5-(4-fluorophenyl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1,3-thiazol-2-amine

C15H13FN4S — CID 71816349

IUPAC5-(4-fluorophenyl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1,3-thiazol-2-amine
SMILESCn1cccc1/C=N/Nc1ncc(-c2ccc(F)cc2)s1
InChIInChI=1S/C15H13FN4S/c1-20-8-2-3-13(20)9-18-19-15-17-10-14(21-15)11-4-6-12(16)7-5-11/h2-10H,1H3,(H,17,19)/b18-9+
InChIKeyWLGVIWJBBOJRDQ-GIJQJNRQSA-N
MW300.36 g/mol
LogP3.73
Rot. Bonds4

About 5-(4-fluorophenyl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1,3-thiazol-2-amine

5-(4-fluorophenyl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 71816349) has the molecular formula C15H13FN4S and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID71816349
Molecular FormulaC15H13FN4S
Molecular Weight300.36 g/mol
Exact Mass300.08
IUPAC Name5-(4-fluorophenyl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1,3-thiazol-2-amine
SMILESCn1cccc1/C=N/Nc1ncc(-c2ccc(F)cc2)s1
InChIInChI=1S/C15H13FN4S/c1-20-8-2-3-13(20)9-18-19-15-17-10-14(21-15)11-4-6-12(16)7-5-11/h2-10H,1H3,(H,17,19)/b18-9+
InChIKeyWLGVIWJBBOJRDQ-GIJQJNRQSA-N
XLogP3.73
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 5-(4-fluorophenyl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1,3-thiazol-2-amine (CID 71816349) is 5-(4-fluorophenyl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 5-(4-fluorophenyl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1,3-thiazol-2-amine is Cn1cccc1/C=N/Nc1ncc(-c2ccc(F)cc2)s1.
What is the InChIKey of 5-(4-fluorophenyl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is WLGVIWJBBOJRDQ-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H13FN4S/c1-20-8-2-3-13(20)9-18-19-15-17-10-14(21-15)11-4-6-12(16)7-5-11/h2-10H,1H3,(H,17,19)/b18-9+.
What are the key properties of 5-(4-fluorophenyl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1,3-thiazol-2-amine?
5-(4-fluorophenyl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 300.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 71816349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).