tert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate

C18H21IN2O4S — CID 137477360

IUPACtert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1OCCc2c(-c3cc(SI)on3)cccc21
InChIInChI=1S/C18H21IN2O4S/c1-18(2,3)24-17(22)20-10-15-13-6-4-5-12(11(13)7-8-23-15)14-9-16(26-19)25-21-14/h4-6,9,15H,7-8,10H2,1-3H3,(H,20,22)
InChIKeyKDUICHKUQZFAEC-UHFFFAOYSA-N
MW488.35 g/mol
LogP4.92
Rot. Bonds4

About tert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate

tert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate (PubChem CID 137477360) has the molecular formula C18H21IN2O4S and a molecular weight of 488.35 g/mol. Its IUPAC name is tert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
PubChem CID137477360
Molecular FormulaC18H21IN2O4S
Molecular Weight488.35 g/mol
Exact Mass488.03
IUPAC Nametert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1OCCc2c(-c3cc(SI)on3)cccc21
InChIInChI=1S/C18H21IN2O4S/c1-18(2,3)24-17(22)20-10-15-13-6-4-5-12(11(13)7-8-23-15)14-9-16(26-19)25-21-14/h4-6,9,15H,7-8,10H2,1-3H3,(H,20,22)
InChIKeyKDUICHKUQZFAEC-UHFFFAOYSA-N
XLogP4.92
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 140959168
tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 137476982
methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 137460155
tert-butyl N-[[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 137476970
tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 161079764
N-methyl-1-[(1S)-5-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460397
tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate
CID 175402544
tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 165145590
tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 137477358
methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate
CID 137460468
tert-butyl N-[[(4R)-8-pyridazin-4-yl-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate
CID 165409299
N-methyl-1-[(1R)-5-pyridin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460678

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate (CID 137477360) is tert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1OCCc2c(-c3cc(SI)on3)cccc21.
What is the InChIKey of tert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate?
The InChIKey is KDUICHKUQZFAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2O4S/c1-18(2,3)24-17(22)20-10-15-13-6-4-5-12(11(13)7-8-23-15)14-9-16(26-19)25-21-14/h4-6,9,15H,7-8,10H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate?
tert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate has a molecular weight of 488.35 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate is sourced from PubChem (CID 137477360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).