5-[(2Z,4Z)-4-[(2S)-2-amino-3-fluoropropyl]hepta-2,4,6-trienyl]-1,3-thiazol-2-amine

C13H18FN3S — CID 129313077

IUPAC5-[(2Z,4Z)-4-[(2S)-2-amino-3-fluoropropyl]hepta-2,4,6-trienyl]-1,3-thiazol-2-amine
SMILESC=C/C=C(\C=C/Cc1cnc(N)s1)C[C@H](N)CF
InChIInChI=1S/C13H18FN3S/c1-2-4-10(7-11(15)8-14)5-3-6-12-9-17-13(16)18-12/h2-5,9,11H,1,6-8,15H2,(H2,16,17)/b5-3-,10-4+/t11-/m0/s1
InChIKeyKEGCUVSEWIXHMG-VIHJRDCHSA-N
MW267.37 g/mol
LogP2.62
Rot. Bonds7

About 5-[(2Z,4Z)-4-[(2S)-2-amino-3-fluoropropyl]hepta-2,4,6-trienyl]-1,3-thiazol-2-amine

5-[(2Z,4Z)-4-[(2S)-2-amino-3-fluoropropyl]hepta-2,4,6-trienyl]-1,3-thiazol-2-amine (PubChem CID 129313077) has the molecular formula C13H18FN3S and a molecular weight of 267.37 g/mol. Its IUPAC name is 5-[(2Z,4Z)-4-[(2S)-2-amino-3-fluoropropyl]hepta-2,4,6-trienyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(2Z,4Z)-4-[(2S)-2-amino-3-fluoropropyl]hepta-2,4,6-trienyl]-1,3-thiazol-2-amine
PubChem CID129313077
Molecular FormulaC13H18FN3S
Molecular Weight267.37 g/mol
Exact Mass267.12
IUPAC Name5-[(2Z,4Z)-4-[(2S)-2-amino-3-fluoropropyl]hepta-2,4,6-trienyl]-1,3-thiazol-2-amine
SMILESC=C/C=C(\C=C/Cc1cnc(N)s1)C[C@H](N)CF
InChIInChI=1S/C13H18FN3S/c1-2-4-10(7-11(15)8-14)5-3-6-12-9-17-13(16)18-12/h2-5,9,11H,1,6-8,15H2,(H2,16,17)/b5-3-,10-4+/t11-/m0/s1
InChIKeyKEGCUVSEWIXHMG-VIHJRDCHSA-N
XLogP2.62
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4Z)-4-[(2S)-2-amino-3-fluoropropyl]hepta-2,4,6-trienyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[(2Z,4Z)-4-[(2S)-2-amino-3-fluoropropyl]hepta-2,4,6-trienyl]-1,3-thiazol-2-amine (CID 129313077) is 5-[(2Z,4Z)-4-[(2S)-2-amino-3-fluoropropyl]hepta-2,4,6-trienyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(2Z,4Z)-4-[(2S)-2-amino-3-fluoropropyl]hepta-2,4,6-trienyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(2Z,4Z)-4-[(2S)-2-amino-3-fluoropropyl]hepta-2,4,6-trienyl]-1,3-thiazol-2-amine is C=C/C=C(\C=C/Cc1cnc(N)s1)C[C@H](N)CF.
What is the InChIKey of 5-[(2Z,4Z)-4-[(2S)-2-amino-3-fluoropropyl]hepta-2,4,6-trienyl]-1,3-thiazol-2-amine?
The InChIKey is KEGCUVSEWIXHMG-VIHJRDCHSA-N. The full InChI is InChI=1S/C13H18FN3S/c1-2-4-10(7-11(15)8-14)5-3-6-12-9-17-13(16)18-12/h2-5,9,11H,1,6-8,15H2,(H2,16,17)/b5-3-,10-4+/t11-/m0/s1.
What are the key properties of 5-[(2Z,4Z)-4-[(2S)-2-amino-3-fluoropropyl]hepta-2,4,6-trienyl]-1,3-thiazol-2-amine?
5-[(2Z,4Z)-4-[(2S)-2-amino-3-fluoropropyl]hepta-2,4,6-trienyl]-1,3-thiazol-2-amine has a molecular weight of 267.37 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z,4Z)-4-[(2S)-2-amino-3-fluoropropyl]hepta-2,4,6-trienyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 129313077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).