9H-fluoren-9-ylmethyl N-[4-[6-(tert-butylcarbamoyl)-1,3-benzothiazol-2-yl]phenyl]carbamate

C33H29N3O3S — CID 90337295

IUPAC9H-fluoren-9-ylmethyl N-[4-[6-(tert-butylcarbamoyl)-1,3-benzothiazol-2-yl]phenyl]carbamate
SMILESCC(C)(C)NC(=O)c1ccc2nc(-c3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)sc2c1
InChIInChI=1S/C33H29N3O3S/c1-33(2,3)36-30(37)21-14-17-28-29(18-21)40-31(35-28)20-12-15-22(16-13-20)34-32(38)39-19-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-18,27H,19H2,1-3H3,(H,34,38)(H,36,37)
InChIKeyATENPVMVIQVSRK-UHFFFAOYSA-N
MW547.68 g/mol
LogP7.85
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-[6-(tert-butylcarbamoyl)-1,3-benzothiazol-2-yl]phenyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[6-(tert-butylcarbamoyl)-1,3-benzothiazol-2-yl]phenyl]carbamate (PubChem CID 90337295) has the molecular formula C33H29N3O3S and a molecular weight of 547.68 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[6-(tert-butylcarbamoyl)-1,3-benzothiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[6-(tert-butylcarbamoyl)-1,3-benzothiazol-2-yl]phenyl]carbamate
PubChem CID90337295
Molecular FormulaC33H29N3O3S
Molecular Weight547.68 g/mol
Exact Mass547.19
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[6-(tert-butylcarbamoyl)-1,3-benzothiazol-2-yl]phenyl]carbamate
SMILESCC(C)(C)NC(=O)c1ccc2nc(-c3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)sc2c1
InChIInChI=1S/C33H29N3O3S/c1-33(2,3)36-30(37)21-14-17-28-29(18-21)40-31(35-28)20-12-15-22(16-13-20)34-32(38)39-19-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-18,27H,19H2,1-3H3,(H,34,38)(H,36,37)
InChIKeyATENPVMVIQVSRK-UHFFFAOYSA-N
XLogP7.85
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(tert-butylcarbamoyl)phenyl]carbamate
CID 90337303
9H-fluoren-9-ylmethyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]phenyl]carbamate
CID 141231011
2-[2-[4-[[(E)-3-[4-ethenyl-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 144551819
(2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 135350670
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983
3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide
CID 154464144
3-dimethylphosphoryl-5-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 155823318
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-ethoxybenzamide
CID 1050063
CID 58624123
CID 58624123
9H-fluoren-9-ylmethyl N-benzoylcarbamate
CID 10020316
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[6-(tert-butylcarbamoyl)-1,3-benzothiazol-2-yl]phenyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[6-(tert-butylcarbamoyl)-1,3-benzothiazol-2-yl]phenyl]carbamate (CID 90337295) is 9H-fluoren-9-ylmethyl N-[4-[6-(tert-butylcarbamoyl)-1,3-benzothiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[6-(tert-butylcarbamoyl)-1,3-benzothiazol-2-yl]phenyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[6-(tert-butylcarbamoyl)-1,3-benzothiazol-2-yl]phenyl]carbamate is CC(C)(C)NC(=O)c1ccc2nc(-c3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)sc2c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[6-(tert-butylcarbamoyl)-1,3-benzothiazol-2-yl]phenyl]carbamate?
The InChIKey is ATENPVMVIQVSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3S/c1-33(2,3)36-30(37)21-14-17-28-29(18-21)40-31(35-28)20-12-15-22(16-13-20)34-32(38)39-19-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-18,27H,19H2,1-3H3,(H,34,38)(H,36,37).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[6-(tert-butylcarbamoyl)-1,3-benzothiazol-2-yl]phenyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[6-(tert-butylcarbamoyl)-1,3-benzothiazol-2-yl]phenyl]carbamate has a molecular weight of 547.68 g/mol, XLogP of 7.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[6-(tert-butylcarbamoyl)-1,3-benzothiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 90337295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).