tert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate

C32H33N3O6S — CID 173119145

IUPACtert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)S(O)(O)N=C(C1=C(O)c3ccccc3C(C)(CC=Cc3ccccc3)C1=O)N2
InChIInChI=1S/C32H33N3O6S/c1-31(2,3)41-30(38)33-21-16-17-24-25(19-21)42(39,40)35-29(34-24)26-27(36)22-14-8-9-15-23(22)32(4,28(26)37)18-10-13-20-11-6-5-7-12-20/h5-17,19,36,39-40H,18H2,1-4H3,(H,33,38)(H,34,35)
InChIKeyISFWJFJWMMCIAC-UHFFFAOYSA-N
MW587.70 g/mol
LogP7.80
Rot. Bonds5

About tert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate

tert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate (PubChem CID 173119145) has the molecular formula C32H33N3O6S and a molecular weight of 587.70 g/mol. Its IUPAC name is tert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate
PubChem CID173119145
Molecular FormulaC32H33N3O6S
Molecular Weight587.70 g/mol
Exact Mass587.21
IUPAC Nametert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)S(O)(O)N=C(C1=C(O)c3ccccc3C(C)(CC=Cc3ccccc3)C1=O)N2
InChIInChI=1S/C32H33N3O6S/c1-31(2,3)41-30(38)33-21-16-17-24-25(19-21)42(39,40)35-29(34-24)26-27(36)22-14-8-9-15-23(22)32(4,28(26)37)18-10-13-20-11-6-5-7-12-20/h5-17,19,36,39-40H,18H2,1-4H3,(H,33,38)(H,34,35)
InChIKeyISFWJFJWMMCIAC-UHFFFAOYSA-N
XLogP7.80
TPSA140.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 57.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate
CID 135869452
tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate
CID 91245355
tert-butyl N-[3-[4-(3,3-dimethylbutyl)-4-hydroxy-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate
CID 91470473
tert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate
CID 11516040
tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate
CID 169478424
tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate
CID 112984580
tert-butyl 1,1-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoisoindole-2-carboxylate
CID 168993651
tert-butyl N-[3-(3-acetamidoprop-1-enyl)phenyl]carbamate
CID 169466624
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-[2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl]carbamate
CID 91600306
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
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2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate?
The IUPAC name of tert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate (CID 173119145) is tert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)S(O)(O)N=C(C1=C(O)c3ccccc3C(C)(CC=Cc3ccccc3)C1=O)N2.
What is the InChIKey of tert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate?
The InChIKey is ISFWJFJWMMCIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O6S/c1-31(2,3)41-30(38)33-21-16-17-24-25(19-21)42(39,40)35-29(34-24)26-27(36)22-14-8-9-15-23(22)32(4,28(26)37)18-10-13-20-11-6-5-7-12-20/h5-17,19,36,39-40H,18H2,1-4H3,(H,33,38)(H,34,35).
What are the key properties of tert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate?
tert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate has a molecular weight of 587.70 g/mol, XLogP of 7.80, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,1-dihydroxy-3-[1-hydroxy-4-methyl-3-oxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-4H-1λ4,2,4-benzothiadiazin-7-yl]carbamate is sourced from PubChem (CID 173119145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).