1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-dichlorophenyl)urea

C18H18Cl2N4O2S2 — CID 5329672

IUPAC1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-dichlorophenyl)urea
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)Nc3c(Cl)cccc3Cl)s2)o1
InChIInChI=1S/C18H18Cl2N4O2S2/c1-18(2,3)12-7-21-13(26-12)9-27-14-8-22-17(28-14)24-16(25)23-15-10(19)5-4-6-11(15)20/h4-8H,9H2,1-3H3,(H2,22,23,24,25)
InChIKeyXERLASHNAPKEEL-UHFFFAOYSA-N
MW457.41 g/mol
LogP6.67
Rot. Bonds5

About 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-dichlorophenyl)urea

1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-dichlorophenyl)urea (PubChem CID 5329672) has the molecular formula C18H18Cl2N4O2S2 and a molecular weight of 457.41 g/mol. Its IUPAC name is 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-dichlorophenyl)urea
PubChem CID5329672
Molecular FormulaC18H18Cl2N4O2S2
Molecular Weight457.41 g/mol
Exact Mass456.02
IUPAC Name1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-dichlorophenyl)urea
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)Nc3c(Cl)cccc3Cl)s2)o1
InChIInChI=1S/C18H18Cl2N4O2S2/c1-18(2,3)12-7-21-13(26-12)9-27-14-8-22-17(28-14)24-16(25)23-15-10(19)5-4-6-11(15)20/h4-8H,9H2,1-3H3,(H2,22,23,24,25)
InChIKeyXERLASHNAPKEEL-UHFFFAOYSA-N
XLogP6.67
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-dichlorophenyl)urea?
The IUPAC name of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-dichlorophenyl)urea (CID 5329672) is 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-dichlorophenyl)urea.
What is the SMILES notation for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-dichlorophenyl)urea?
The canonical SMILES for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-dichlorophenyl)urea is CC(C)(C)c1cnc(CSc2cnc(NC(=O)Nc3c(Cl)cccc3Cl)s2)o1.
What is the InChIKey of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-dichlorophenyl)urea?
The InChIKey is XERLASHNAPKEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2S2/c1-18(2,3)12-7-21-13(26-12)9-27-14-8-22-17(28-14)24-16(25)23-15-10(19)5-4-6-11(15)20/h4-8H,9H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-dichlorophenyl)urea?
1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-dichlorophenyl)urea has a molecular weight of 457.41 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-dichlorophenyl)urea is sourced from PubChem (CID 5329672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).