3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C23H15F2N5O4S — CID 2079653

IUPAC3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=C1/C(=C/c2ccco2)N=C(SCn2nnc3ccccc3c2=O)N1c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H15F2N5O4S/c24-22(25)34-15-9-7-14(8-10-15)30-21(32)19(12-16-4-3-11-33-16)26-23(30)35-13-29-20(31)17-5-1-2-6-18(17)27-28-29/h1-12,22H,13H2/b19-12-
InChIKeyYKHRAEXPTKPHMD-UNOMPAQXSA-N
MW495.47 g/mol
LogP4.12
Rot. Bonds6

About 3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2079653) has the molecular formula C23H15F2N5O4S and a molecular weight of 495.47 g/mol. Its IUPAC name is 3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2079653
Molecular FormulaC23H15F2N5O4S
Molecular Weight495.47 g/mol
Exact Mass495.08
IUPAC Name3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=C1/C(=C/c2ccco2)N=C(SCn2nnc3ccccc3c2=O)N1c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H15F2N5O4S/c24-22(25)34-15-9-7-14(8-10-15)30-21(32)19(12-16-4-3-11-33-16)26-23(30)35-13-29-20(31)17-5-1-2-6-18(17)27-28-29/h1-12,22H,13H2/b19-12-
InChIKeyYKHRAEXPTKPHMD-UNOMPAQXSA-N
XLogP4.12
TPSA102.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2079653) is 3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is O=C1/C(=C/c2ccco2)N=C(SCn2nnc3ccccc3c2=O)N1c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is YKHRAEXPTKPHMD-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H15F2N5O4S/c24-22(25)34-15-9-7-14(8-10-15)30-21(32)19(12-16-4-3-11-33-16)26-23(30)35-13-29-20(31)17-5-1-2-6-18(17)27-28-29/h1-12,22H,13H2/b19-12-.
What are the key properties of 3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 495.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2079653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).