4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine

C18H15F2N3OS — CID 3637410

IUPAC4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2ccc(OC(F)F)cc2)cs/c1=N\c1cccnc1
InChIInChI=1S/C18H15F2N3OS/c1-2-10-23-16(13-5-7-15(8-6-13)24-17(19)20)12-25-18(23)22-14-4-3-9-21-11-14/h2-9,11-12,17H,1,10H2/b22-18-
InChIKeyAWYFYGBJGFBXQF-PYCFMQQDSA-N
MW359.40 g/mol
LogP4.63
Rot. Bonds6

About 4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine

4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 3637410) has the molecular formula C18H15F2N3OS and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine
PubChem CID3637410
Molecular FormulaC18H15F2N3OS
Molecular Weight359.40 g/mol
Exact Mass359.09
IUPAC Name4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2ccc(OC(F)F)cc2)cs/c1=N\c1cccnc1
InChIInChI=1S/C18H15F2N3OS/c1-2-10-23-16(13-5-7-15(8-6-13)24-17(19)20)12-25-18(23)22-14-4-3-9-21-11-14/h2-9,11-12,17H,1,10H2/b22-18-
InChIKeyAWYFYGBJGFBXQF-PYCFMQQDSA-N
XLogP4.63
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 3637410) is 4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine is C=CCn1c(-c2ccc(OC(F)F)cc2)cs/c1=N\c1cccnc1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine?
The InChIKey is AWYFYGBJGFBXQF-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H15F2N3OS/c1-2-10-23-16(13-5-7-15(8-6-13)24-17(19)20)12-25-18(23)22-14-4-3-9-21-11-14/h2-9,11-12,17H,1,10H2/b22-18-.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine?
4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 359.40 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 3637410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).