N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide

C17H14ClFN2OS — CID 171794326

IUPACN-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide
SMILESO=C(N[C@@H]1CCc2cc(Cl)ccc21)c1cc2c(cc1F)CNS2
InChIInChI=1S/C17H14ClFN2OS/c18-11-2-3-12-9(5-11)1-4-15(12)21-17(22)13-7-16-10(6-14(13)19)8-20-23-16/h2-3,5-7,15,20H,1,4,8H2,(H,21,22)/t15-/m1/s1
InChIKeyWYJUITKTCSXYQX-OAHLLOKOSA-N
MW348.83 g/mol
LogP4.01
Rot. Bonds2

About N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide

N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide (PubChem CID 171794326) has the molecular formula C17H14ClFN2OS and a molecular weight of 348.83 g/mol. Its IUPAC name is N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide
PubChem CID171794326
Molecular FormulaC17H14ClFN2OS
Molecular Weight348.83 g/mol
Exact Mass348.05
IUPAC NameN-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide
SMILESO=C(N[C@@H]1CCc2cc(Cl)ccc21)c1cc2c(cc1F)CNS2
InChIInChI=1S/C17H14ClFN2OS/c18-11-2-3-12-9(5-11)1-4-15(12)21-17(22)13-7-16-10(6-14(13)19)8-20-23-16/h2-3,5-7,15,20H,1,4,8H2,(H,21,22)/t15-/m1/s1
InChIKeyWYJUITKTCSXYQX-OAHLLOKOSA-N
XLogP4.01
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide (CID 171794326) is N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide is O=C(N[C@@H]1CCc2cc(Cl)ccc21)c1cc2c(cc1F)CNS2.
What is the InChIKey of N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide?
The InChIKey is WYJUITKTCSXYQX-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14ClFN2OS/c18-11-2-3-12-9(5-11)1-4-15(12)21-17(22)13-7-16-10(6-14(13)19)8-20-23-16/h2-3,5-7,15,20H,1,4,8H2,(H,21,22)/t15-/m1/s1.
What are the key properties of N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide?
N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-5-fluoro-2,3-dihydro-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 171794326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).