5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol

C20H26FN5OS — CID 144674671

IUPAC5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol
SMILES[H]/N=C/C(=C\N)c1cc(O)c(-c2nnc(N3CC(CCC)(CCC)C3)s2)c(F)c1
InChIInChI=1S/C20H26FN5OS/c1-3-5-20(6-4-2)11-26(12-20)19-25-24-18(28-19)17-15(21)7-13(8-16(17)27)14(9-22)10-23/h7-10,22,27H,3-6,11-12,23H2,1-2H3/b14-10+,22-9+
InChIKeyRZJMVZOWKXHETE-FVFUAAPXSA-N
MW403.53 g/mol
LogP4.41
Rot. Bonds8

About 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol

5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol (PubChem CID 144674671) has the molecular formula C20H26FN5OS and a molecular weight of 403.53 g/mol. Its IUPAC name is 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol.

Molecular Properties

Compound Name5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol
PubChem CID144674671
Molecular FormulaC20H26FN5OS
Molecular Weight403.53 g/mol
Exact Mass403.18
IUPAC Name5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol
SMILES[H]/N=C/C(=C\N)c1cc(O)c(-c2nnc(N3CC(CCC)(CCC)C3)s2)c(F)c1
InChIInChI=1S/C20H26FN5OS/c1-3-5-20(6-4-2)11-26(12-20)19-25-24-18(28-19)17-15(21)7-13(8-16(17)27)14(9-22)10-23/h7-10,22,27H,3-6,11-12,23H2,1-2H3/b14-10+,22-9+
InChIKeyRZJMVZOWKXHETE-FVFUAAPXSA-N
XLogP4.41
TPSA99.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol?
The IUPAC name of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol (CID 144674671) is 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol.
What is the SMILES notation for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol?
The canonical SMILES for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol is [H]/N=C/C(=C\N)c1cc(O)c(-c2nnc(N3CC(CCC)(CCC)C3)s2)c(F)c1.
What is the InChIKey of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol?
The InChIKey is RZJMVZOWKXHETE-FVFUAAPXSA-N. The full InChI is InChI=1S/C20H26FN5OS/c1-3-5-20(6-4-2)11-26(12-20)19-25-24-18(28-19)17-15(21)7-13(8-16(17)27)14(9-22)10-23/h7-10,22,27H,3-6,11-12,23H2,1-2H3/b14-10+,22-9+.
What are the key properties of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol?
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol has a molecular weight of 403.53 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol is sourced from PubChem (CID 144674671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).