3-tert-butyl-1-[2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea

C18H27N3O3S — CID 42814570

IUPAC3-tert-butyl-1-[2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea
SMILESCOc1ccc(C2SCC(=O)N2CCN(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O3S/c1-18(2,3)19-17(23)20(4)10-11-21-15(22)12-25-16(21)13-6-8-14(24-5)9-7-13/h6-9,16H,10-12H2,1-5H3,(H,19,23)
InChIKeyJYYAGOGDCFECHO-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.71
Rot. Bonds5

About 3-tert-butyl-1-[2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea

3-tert-butyl-1-[2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea (PubChem CID 42814570) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea.

Molecular Properties

Compound Name3-tert-butyl-1-[2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea
PubChem CID42814570
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name3-tert-butyl-1-[2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea
SMILESCOc1ccc(C2SCC(=O)N2CCN(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O3S/c1-18(2,3)19-17(23)20(4)10-11-21-15(22)12-25-16(21)13-6-8-14(24-5)9-7-13/h6-9,16H,10-12H2,1-5H3,(H,19,23)
InChIKeyJYYAGOGDCFECHO-UHFFFAOYSA-N
XLogP2.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea?
The IUPAC name of 3-tert-butyl-1-[2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea (CID 42814570) is 3-tert-butyl-1-[2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea.
What is the SMILES notation for 3-tert-butyl-1-[2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea?
The canonical SMILES for 3-tert-butyl-1-[2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea is COc1ccc(C2SCC(=O)N2CCN(C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of 3-tert-butyl-1-[2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea?
The InChIKey is JYYAGOGDCFECHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-18(2,3)19-17(23)20(4)10-11-21-15(22)12-25-16(21)13-6-8-14(24-5)9-7-13/h6-9,16H,10-12H2,1-5H3,(H,19,23).
What are the key properties of 3-tert-butyl-1-[2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea?
3-tert-butyl-1-[2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea has a molecular weight of 365.50 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methylurea is sourced from PubChem (CID 42814570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).