1-(2,4-difluorophenyl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylurea

C17H16F2N4O2S2 — CID 22970808

IUPAC1-(2,4-difluorophenyl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylurea
SMILESCCc1cnc(CSc2cnc(NC(=O)N(C)c3ccc(F)cc3F)s2)o1
InChIInChI=1S/C17H16F2N4O2S2/c1-3-11-7-20-14(25-11)9-26-15-8-21-16(27-15)22-17(24)23(2)13-5-4-10(18)6-12(13)19/h4-8H,3,9H2,1-2H3,(H,21,22,24)
InChIKeyGPFKXPKPCDFDDX-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.93
Rot. Bonds6

About 1-(2,4-difluorophenyl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylurea

1-(2,4-difluorophenyl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylurea (PubChem CID 22970808) has the molecular formula C17H16F2N4O2S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylurea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylurea
PubChem CID22970808
Molecular FormulaC17H16F2N4O2S2
Molecular Weight410.47 g/mol
Exact Mass410.07
IUPAC Name1-(2,4-difluorophenyl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylurea
SMILESCCc1cnc(CSc2cnc(NC(=O)N(C)c3ccc(F)cc3F)s2)o1
InChIInChI=1S/C17H16F2N4O2S2/c1-3-11-7-20-14(25-11)9-26-15-8-21-16(27-15)22-17(24)23(2)13-5-4-10(18)6-12(13)19/h4-8H,3,9H2,1-2H3,(H,21,22,24)
InChIKeyGPFKXPKPCDFDDX-UHFFFAOYSA-N
XLogP4.93
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylurea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylurea (CID 22970808) is 1-(2,4-difluorophenyl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylurea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylurea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylurea is CCc1cnc(CSc2cnc(NC(=O)N(C)c3ccc(F)cc3F)s2)o1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylurea?
The InChIKey is GPFKXPKPCDFDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O2S2/c1-3-11-7-20-14(25-11)9-26-15-8-21-16(27-15)22-17(24)23(2)13-5-4-10(18)6-12(13)19/h4-8H,3,9H2,1-2H3,(H,21,22,24).
What are the key properties of 1-(2,4-difluorophenyl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylurea?
1-(2,4-difluorophenyl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylurea has a molecular weight of 410.47 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylurea is sourced from PubChem (CID 22970808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).