tert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

C28H31N5O4S — CID 146452346

IUPACtert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
SMILESCN(C(=O)C1(CC(=O)OC(C)(C)C)Cc2ccccc2C1)c1nc(-c2ccccc2OCCN=[N+]=[N-])cs1
InChIInChI=1S/C28H31N5O4S/c1-27(2,3)37-24(34)17-28(15-19-9-5-6-10-20(19)16-28)25(35)33(4)26-31-22(18-38-26)21-11-7-8-12-23(21)36-14-13-30-32-29/h5-12,18H,13-17H2,1-4H3
InChIKeyFRTTWCFUUPYLQT-UHFFFAOYSA-N
MW533.65 g/mol
LogP5.98
Rot. Bonds9

About tert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

tert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (PubChem CID 146452346) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is tert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
PubChem CID146452346
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC Nametert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
SMILESCN(C(=O)C1(CC(=O)OC(C)(C)C)Cc2ccccc2C1)c1nc(-c2ccccc2OCCN=[N+]=[N-])cs1
InChIInChI=1S/C28H31N5O4S/c1-27(2,3)37-24(34)17-28(15-19-9-5-6-10-20(19)16-28)25(35)33(4)26-31-22(18-38-26)21-11-7-8-12-23(21)36-14-13-30-32-29/h5-12,18H,13-17H2,1-4H3
InChIKeyFRTTWCFUUPYLQT-UHFFFAOYSA-N
XLogP5.98
TPSA117.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (CID 146452346) is tert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is CN(C(=O)C1(CC(=O)OC(C)(C)C)Cc2ccccc2C1)c1nc(-c2ccccc2OCCN=[N+]=[N-])cs1.
What is the InChIKey of tert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?
The InChIKey is FRTTWCFUUPYLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-27(2,3)37-24(34)17-28(15-19-9-5-6-10-20(19)16-28)25(35)33(4)26-31-22(18-38-26)21-11-7-8-12-23(21)36-14-13-30-32-29/h5-12,18H,13-17H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?
tert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate has a molecular weight of 533.65 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is sourced from PubChem (CID 146452346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).