tert-butyl N-[2-[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]ethyl]carbamate

C24H28N2O5S — CID 155200695

IUPACtert-butyl N-[2-[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]ethyl]carbamate
SMILESCC(C)c1cc2c(=S)n(-c3ccc(CCNC(=O)OC(C)(C)C)cc3)c(=O)oc2cc1O
InChIInChI=1S/C24H28N2O5S/c1-14(2)17-12-18-20(13-19(17)27)30-23(29)26(21(18)32)16-8-6-15(7-9-16)10-11-25-22(28)31-24(3,4)5/h6-9,12-14,27H,10-11H2,1-5H3,(H,25,28)
InChIKeyHQQQUGSEHSWTOR-UHFFFAOYSA-N
MW456.56 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl N-[2-[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]ethyl]carbamate

tert-butyl N-[2-[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]ethyl]carbamate (PubChem CID 155200695) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]ethyl]carbamate
PubChem CID155200695
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Nametert-butyl N-[2-[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]ethyl]carbamate
SMILESCC(C)c1cc2c(=S)n(-c3ccc(CCNC(=O)OC(C)(C)C)cc3)c(=O)oc2cc1O
InChIInChI=1S/C24H28N2O5S/c1-14(2)17-12-18-20(13-19(17)27)30-23(29)26(21(18)32)16-8-6-15(7-9-16)10-11-25-22(28)31-24(3,4)5/h6-9,12-14,27H,10-11H2,1-5H3,(H,25,28)
InChIKeyHQQQUGSEHSWTOR-UHFFFAOYSA-N
XLogP5.21
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]ethyl]carbamate (CID 155200695) is tert-butyl N-[2-[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]ethyl]carbamate is CC(C)c1cc2c(=S)n(-c3ccc(CCNC(=O)OC(C)(C)C)cc3)c(=O)oc2cc1O.
What is the InChIKey of tert-butyl N-[2-[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]ethyl]carbamate?
The InChIKey is HQQQUGSEHSWTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-14(2)17-12-18-20(13-19(17)27)30-23(29)26(21(18)32)16-8-6-15(7-9-16)10-11-25-22(28)31-24(3,4)5/h6-9,12-14,27H,10-11H2,1-5H3,(H,25,28).
What are the key properties of tert-butyl N-[2-[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]ethyl]carbamate has a molecular weight of 456.56 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 155200695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).