tert-butyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-iodo-1,3-thiazole-4-carboxylate

C31H37IN4O4S2Si — CID 59447574

IUPACtert-butyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-iodo-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)N(COCC[Si](C)(C)C)c4nc5ccccc5s4)c3C2)sc1I
InChIInChI=1S/C31H37IN4O4S2Si/c1-31(2,3)40-28(38)25-26(32)42-29(34-25)35-15-14-20-10-9-11-21(22(20)18-35)27(37)36(19-39-16-17-43(4,5)6)30-33-23-12-7-8-13-24(23)41-30/h7-13H,14-19H2,1-6H3
InChIKeyXCXWVPXEOOCCMG-UHFFFAOYSA-N
MW748.79 g/mol
LogP7.83
Rot. Bonds9

About tert-butyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-iodo-1,3-thiazole-4-carboxylate

tert-butyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-iodo-1,3-thiazole-4-carboxylate (PubChem CID 59447574) has the molecular formula C31H37IN4O4S2Si and a molecular weight of 748.79 g/mol. Its IUPAC name is tert-butyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-iodo-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-iodo-1,3-thiazole-4-carboxylate
PubChem CID59447574
Molecular FormulaC31H37IN4O4S2Si
Molecular Weight748.79 g/mol
Exact Mass748.11
IUPAC Nametert-butyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-iodo-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)N(COCC[Si](C)(C)C)c4nc5ccccc5s4)c3C2)sc1I
InChIInChI=1S/C31H37IN4O4S2Si/c1-31(2,3)40-28(38)25-26(32)42-29(34-25)35-15-14-20-10-9-11-21(22(20)18-35)27(37)36(19-39-16-17-43(4,5)6)30-33-23-12-7-8-13-24(23)41-30/h7-13H,14-19H2,1-6H3
InChIKeyXCXWVPXEOOCCMG-UHFFFAOYSA-N
XLogP7.83
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.79
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-iodo-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-iodo-1,3-thiazole-4-carboxylate (CID 59447574) is tert-butyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-iodo-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-iodo-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-iodo-1,3-thiazole-4-carboxylate is CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)N(COCC[Si](C)(C)C)c4nc5ccccc5s4)c3C2)sc1I.
What is the InChIKey of tert-butyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-iodo-1,3-thiazole-4-carboxylate?
The InChIKey is XCXWVPXEOOCCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37IN4O4S2Si/c1-31(2,3)40-28(38)25-26(32)42-29(34-25)35-15-14-20-10-9-11-21(22(20)18-35)27(37)36(19-39-16-17-43(4,5)6)30-33-23-12-7-8-13-24(23)41-30/h7-13H,14-19H2,1-6H3.
What are the key properties of tert-butyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-iodo-1,3-thiazole-4-carboxylate?
tert-butyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-iodo-1,3-thiazole-4-carboxylate has a molecular weight of 748.79 g/mol, XLogP of 7.83, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-iodo-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59447574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).