tert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate

C23H24N2O2S2 — CID 159061603

IUPACtert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate
SMILES[C-]#[N+]c1ccc(-c2c(SC(C)(C)C(=O)OC(C)(C)C)ccc3nc(C)sc23)cc1
InChIInChI=1S/C23H24N2O2S2/c1-14-25-17-12-13-18(29-23(5,6)21(26)27-22(2,3)4)19(20(17)28-14)15-8-10-16(24-7)11-9-15/h8-13H,1-6H3
InChIKeyJYNQLULQMCZFQC-UHFFFAOYSA-N
MW424.59 g/mol
LogP7.03
Rot. Bonds4

About tert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate

tert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate (PubChem CID 159061603) has the molecular formula C23H24N2O2S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is tert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate
PubChem CID159061603
Molecular FormulaC23H24N2O2S2
Molecular Weight424.59 g/mol
Exact Mass424.13
IUPAC Nametert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate
SMILES[C-]#[N+]c1ccc(-c2c(SC(C)(C)C(=O)OC(C)(C)C)ccc3nc(C)sc23)cc1
InChIInChI=1S/C23H24N2O2S2/c1-14-25-17-12-13-18(29-23(5,6)21(26)27-22(2,3)4)19(20(17)28-14)15-8-10-16(24-7)11-9-15/h8-13H,1-6H3
InChIKeyJYNQLULQMCZFQC-UHFFFAOYSA-N
XLogP7.03
TPSA43.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate
CID 59983489
tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate
CID 131985784
tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
CID 59759218
tert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate
CID 21064725
ethyl 4-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazole-5-carboxylate
CID 59759363
[2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid
CID 71132008
ethyl 2-methyl-1,3-benzothiazole-7-carboxylate
CID 135397113
tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate
CID 87152988
tert-butyl 2-methyl-2-[[5-methyl-4-(2-methylsulfonyloxyethyl)-1,3-thiazol-2-yl]sulfanyl]propanoate
CID 59759200
tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate
CID 57256728
tert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate
CID 142902697
tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate
CID 22708167

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate (CID 159061603) is tert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate is [C-]#[N+]c1ccc(-c2c(SC(C)(C)C(=O)OC(C)(C)C)ccc3nc(C)sc23)cc1.
What is the InChIKey of tert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is JYNQLULQMCZFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S2/c1-14-25-17-12-13-18(29-23(5,6)21(26)27-22(2,3)4)19(20(17)28-14)15-8-10-16(24-7)11-9-15/h8-13H,1-6H3.
What are the key properties of tert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate?
tert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 424.59 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 159061603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).