1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C22H24F4N2O4S — CID 142085869

IUPAC1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESC/C=C(\C=C/NO)CC(c1ccc(OC(F)F)c(OC(F)F)c1)c1cnc(C2(O)CCC2)s1
InChIInChI=1S/C22H24F4N2O4S/c1-2-13(6-9-28-30)10-15(18-12-27-19(33-18)22(29)7-3-8-22)14-4-5-16(31-20(23)24)17(11-14)32-21(25)26/h2,4-6,9,11-12,15,20-21,28-30H,3,7-8,10H2,1H3/b9-6-,13-2+
InChIKeyXDUWSBDVKGBBNB-RZFCOJNSSA-N
MW488.50 g/mol
LogP5.68
Rot. Bonds11

About 1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 142085869) has the molecular formula C22H24F4N2O4S and a molecular weight of 488.50 g/mol. Its IUPAC name is 1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
PubChem CID142085869
Molecular FormulaC22H24F4N2O4S
Molecular Weight488.50 g/mol
Exact Mass488.14
IUPAC Name1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESC/C=C(\C=C/NO)CC(c1ccc(OC(F)F)c(OC(F)F)c1)c1cnc(C2(O)CCC2)s1
InChIInChI=1S/C22H24F4N2O4S/c1-2-13(6-9-28-30)10-15(18-12-27-19(33-18)22(29)7-3-8-22)14-4-5-16(31-20(23)24)17(11-14)32-21(25)26/h2,4-6,9,11-12,15,20-21,28-30H,3,7-8,10H2,1H3/b9-6-,13-2+
InChIKeyXDUWSBDVKGBBNB-RZFCOJNSSA-N
XLogP5.68
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The IUPAC name of 1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 142085869) is 1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is C/C=C(\C=C/NO)CC(c1ccc(OC(F)F)c(OC(F)F)c1)c1cnc(C2(O)CCC2)s1.
What is the InChIKey of 1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The InChIKey is XDUWSBDVKGBBNB-RZFCOJNSSA-N. The full InChI is InChI=1S/C22H24F4N2O4S/c1-2-13(6-9-28-30)10-15(18-12-27-19(33-18)22(29)7-3-8-22)14-4-5-16(31-20(23)24)17(11-14)32-21(25)26/h2,4-6,9,11-12,15,20-21,28-30H,3,7-8,10H2,1H3/b9-6-,13-2+.
What are the key properties of 1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 488.50 g/mol, XLogP of 5.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 142085869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).