2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one

C21H13BrF2N2O4S2 — CID 4830552

IUPAC2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one
SMILESO=C(CSC1=NC(=Cc2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)c1ccc(Br)s1
InChIInChI=1S/C21H13BrF2N2O4S2/c22-18-8-7-17(32-18)16(27)11-31-21-25-15(10-14-2-1-9-29-14)19(28)26(21)12-3-5-13(6-4-12)30-20(23)24/h1-10,20H,11H2
InChIKeyNHRUDEGYTCLFJZ-UHFFFAOYSA-N
MW539.38 g/mol
LogP6.06
Rot. Bonds7

About 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one

2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one (PubChem CID 4830552) has the molecular formula C21H13BrF2N2O4S2 and a molecular weight of 539.38 g/mol. Its IUPAC name is 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one
PubChem CID4830552
Molecular FormulaC21H13BrF2N2O4S2
Molecular Weight539.38 g/mol
Exact Mass537.95
IUPAC Name2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one
SMILESO=C(CSC1=NC(=Cc2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)c1ccc(Br)s1
InChIInChI=1S/C21H13BrF2N2O4S2/c22-18-8-7-17(32-18)16(27)11-31-21-25-15(10-14-2-1-9-29-14)19(28)26(21)12-3-5-13(6-4-12)30-20(23)24/h1-10,20H,11H2
InChIKeyNHRUDEGYTCLFJZ-UHFFFAOYSA-N
XLogP6.06
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.38
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one?
The IUPAC name of 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one (CID 4830552) is 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one.
What is the SMILES notation for 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one?
The canonical SMILES for 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one is O=C(CSC1=NC(=Cc2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)c1ccc(Br)s1.
What is the InChIKey of 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one?
The InChIKey is NHRUDEGYTCLFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF2N2O4S2/c22-18-8-7-17(32-18)16(27)11-31-21-25-15(10-14-2-1-9-29-14)19(28)26(21)12-3-5-13(6-4-12)30-20(23)24/h1-10,20H,11H2.
What are the key properties of 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one?
2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one has a molecular weight of 539.38 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 4830552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).