1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea

C19H17F2N3O4S — CID 56566681

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea
SMILESO=C(NCc1ccc(OC(F)F)cc1)Nc1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C19H17F2N3O4S/c20-17(21)28-15-7-3-12(4-8-15)9-22-18(26)23-14-5-1-13(2-6-14)10-24-16(25)11-29-19(24)27/h1-8,17H,9-11H2,(H2,22,23,26)
InChIKeyWOAARZQZHGUJKH-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.81
Rot. Bonds7

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea (PubChem CID 56566681) has the molecular formula C19H17F2N3O4S and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea
PubChem CID56566681
Molecular FormulaC19H17F2N3O4S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea
SMILESO=C(NCc1ccc(OC(F)F)cc1)Nc1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C19H17F2N3O4S/c20-17(21)28-15-7-3-12(4-8-15)9-22-18(26)23-14-5-1-13(2-6-14)10-24-16(25)11-29-19(24)27/h1-8,17H,9-11H2,(H2,22,23,26)
InChIKeyWOAARZQZHGUJKH-UHFFFAOYSA-N
XLogP3.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea (CID 56566681) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea is O=C(NCc1ccc(OC(F)F)cc1)Nc1ccc(CN2C(=O)CSC2=O)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea?
The InChIKey is WOAARZQZHGUJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O4S/c20-17(21)28-15-7-3-12(4-8-15)9-22-18(26)23-14-5-1-13(2-6-14)10-24-16(25)11-29-19(24)27/h1-8,17H,9-11H2,(H2,22,23,26).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea has a molecular weight of 421.43 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 56566681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).