tert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate

C40H45FN2O7S — CID 153405872

IUPACtert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate
SMILESCOCCOCOc1ccc2nc(-c3ccc(/C=C/c4ccc5cc(N(CCOCCOCCF)C(=O)OC(C)(C)C)ccc5c4)cc3)sc2c1
InChIInChI=1S/C40H45FN2O7S/c1-40(2,3)50-39(44)43(18-20-47-24-23-46-19-17-41)34-14-13-32-25-30(9-12-33(32)26-34)6-5-29-7-10-31(11-8-29)38-42-36-16-15-35(27-37(36)51-38)49-28-48-22-21-45-4/h5-16,25-27H,17-24,28H2,1-4H3/b6-5+
InChIKeyPWUVZSPGRWXXGA-AATRIKPKSA-N
MW716.87 g/mol
LogP9.03
Rot. Bonds18

About tert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate

tert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate (PubChem CID 153405872) has the molecular formula C40H45FN2O7S and a molecular weight of 716.87 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate
PubChem CID153405872
Molecular FormulaC40H45FN2O7S
Molecular Weight716.87 g/mol
Exact Mass716.29
IUPAC Nametert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate
SMILESCOCCOCOc1ccc2nc(-c3ccc(/C=C/c4ccc5cc(N(CCOCCOCCF)C(=O)OC(C)(C)C)ccc5c4)cc3)sc2c1
InChIInChI=1S/C40H45FN2O7S/c1-40(2,3)50-39(44)43(18-20-47-24-23-46-19-17-41)34-14-13-32-25-30(9-12-33(32)26-34)6-5-29-7-10-31(11-8-29)38-42-36-16-15-35(27-37(36)51-38)49-28-48-22-21-45-4/h5-16,25-27H,17-24,28H2,1-4H3/b6-5+
InChIKeyPWUVZSPGRWXXGA-AATRIKPKSA-N
XLogP9.03
TPSA88.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate (CID 153405872) is tert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate is COCCOCOc1ccc2nc(-c3ccc(/C=C/c4ccc5cc(N(CCOCCOCCF)C(=O)OC(C)(C)C)ccc5c4)cc3)sc2c1.
What is the InChIKey of tert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate?
The InChIKey is PWUVZSPGRWXXGA-AATRIKPKSA-N. The full InChI is InChI=1S/C40H45FN2O7S/c1-40(2,3)50-39(44)43(18-20-47-24-23-46-19-17-41)34-14-13-32-25-30(9-12-33(32)26-34)6-5-29-7-10-31(11-8-29)38-42-36-16-15-35(27-37(36)51-38)49-28-48-22-21-45-4/h5-16,25-27H,17-24,28H2,1-4H3/b6-5+.
What are the key properties of tert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate?
tert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate has a molecular weight of 716.87 g/mol, XLogP of 9.03, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-N-[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]carbamate is sourced from PubChem (CID 153405872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).